##TITLE= 1,2-dichloroethylene
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 6
##TITLE= cis-1,2-dichloroethylene (Z)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:31:56.0440 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="Cc2h2cl2" type="MOL">
cis-1,2-dichloroethylene (Z)
RLDSViewer          3D                             0

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6703    0.9615 C   0  0  0  0  0  0  0  0  0  1
    0.0000    1.6559   -0.4509 Cl  0  0  0  0  0  0  0  0  0  2
    0.0000   -0.6703    0.9615 C   0  0  0  0  0  0  0  0  0  3
    0.0000   -1.2543    1.8960 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.6559   -0.4509 Cl  0  0  0  0  0  0  0  0  0  5
    0.0000    1.2543    1.8960 H   0  0  0  0  0  0  0  0  0  6
  1  6  1  0  0  0
  1  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
M  END
</ModelData>
<ModelData id="C1" type="XYZVIB" baseModel="Cc2h2cl2" vibrationScale=".5">
6
Model[1]: Convg=0.2429D-08;-V/T=1.0002;Energy=NaN;E(RPM3)=0.919026666692E-02 A.U.;Range=M.O.s;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
Cl    0.00000    0.00000    1.72231
C     1.09934    0.00000   -0.76714
H     1.04351    0.00000   -1.86773
Cl    2.71588    0.00000   -0.17287
H    -1.01374    0.00000   -0.43215
6
Model[2]: Convg=0.2429D-08;-V/T=1.0002;Energy=0.009190267;E(RPM3)=0.919026666692E-02 A.U.;Range=M.O.s;PATH=Calculation 1;Standard
C     0.00000    0.67027    0.96153
Cl    0.00000    1.65587   -0.45089
C     0.00000   -0.67027    0.96153
H     0.00000   -1.25431    1.89604
Cl    0.00000   -1.65587   -0.45089
H     0.00000    1.25431    1.89604
6
Model[3]: IRIntensity=0.1623 KM/Mole;ReducedMass=27.1796 AMU;ForceConstant=0.3452 mDyne/A;Frequency=146.8263 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.00000   -0.28000
Cl    0.00000    1.65587   -0.45089    0.00000    0.59000    0.10000
C     0.00000   -0.67027    0.96153    0.00000    0.00000   -0.28000
H     0.00000   -1.25431    1.89604    0.00000    0.20000   -0.14000
Cl    0.00000   -1.65587   -0.45089    0.00000   -0.59000    0.10000
H     0.00000    1.25431    1.89604    0.00000   -0.20000   -0.14000
6
Model[4]: IRIntensity=0.0000 KM/Mole;ReducedMass=2.7386 AMU;ForceConstant=0.2504 mDyne/A;Frequency=393.9051 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.27000    0.00000    0.00000
Cl    0.00000    1.65587   -0.45089   -0.05000    0.00000    0.00000
C     0.00000   -0.67027    0.96153   -0.27000    0.00000    0.00000
H     0.00000   -1.25431    1.89604   -0.65000    0.00000    0.00000
Cl    0.00000   -1.65587   -0.45089    0.05000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.65000    0.00000    0.00000
6
Model[5]: IRIntensity=9.3488 KM/Mole;ReducedMass=9.5299 AMU;ForceConstant=1.3839 mDyne/A;Frequency=496.4658 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.47000    0.13000
Cl    0.00000    1.65587   -0.45089    0.00000   -0.17000    0.13000
C     0.00000   -0.67027    0.96153    0.00000    0.47000   -0.13000
H     0.00000   -1.25431    1.89604    0.00000    0.43000   -0.17000
Cl    0.00000   -1.65587   -0.45089    0.00000   -0.17000   -0.13000
H     0.00000    1.25431    1.89604    0.00000    0.43000    0.17000
6
Model[6]: IRIntensity=24.2180 KM/Mole;ReducedMass=9.9009 AMU;ForceConstant=1.9484 mDyne/A;Frequency=577.9285 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.00000    0.51000
Cl    0.00000    1.65587   -0.45089    0.00000    0.12000   -0.18000
C     0.00000   -0.67027    0.96153    0.00000    0.00000    0.51000
H     0.00000   -1.25431    1.89604    0.00000   -0.35000    0.27000
Cl    0.00000   -1.65587   -0.45089    0.00000   -0.12000   -0.18000
H     0.00000    1.25431    1.89604    0.00000    0.35000    0.27000
6
Model[7]: IRIntensity=45.6105 KM/Mole;ReducedMass=5.6061 AMU;ForceConstant=1.9169 mDyne/A;Frequency=761.7979 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000   -0.03000    0.43000
Cl    0.00000    1.65587   -0.45089    0.00000    0.01000   -0.09000
C     0.00000   -0.67027    0.96153    0.00000   -0.03000   -0.43000
H     0.00000   -1.25431    1.89604    0.00000   -0.21000   -0.51000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.01000    0.09000
H     0.00000    1.25431    1.89604    0.00000   -0.21000    0.51000
6
Model[8]: IRIntensity=50.3660 KM/Mole;ReducedMass=1.2298 AMU;ForceConstant=0.4404 mDyne/A;Frequency=779.5981 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.10000    0.00000    0.00000
Cl    0.00000    1.65587   -0.45089   -0.01000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.10000    0.00000    0.00000
H     0.00000   -1.25431    1.89604   -0.70000    0.00000    0.00000
Cl    0.00000   -1.65587   -0.45089   -0.01000    0.00000    0.00000
H     0.00000    1.25431    1.89604   -0.70000    0.00000    0.00000
6
Model[9]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.4436 AMU;ForceConstant=0.7836 mDyne/A;Frequency=959.8055 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.14000    0.00000    0.00000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153   -0.14000    0.00000    0.00000
H     0.00000   -1.25431    1.89604    0.69000    0.00000    0.00000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604   -0.69000    0.00000    0.00000
6
Model[10]: IRIntensity=3.0206 KM/Mole;ReducedMass=1.0231 AMU;ForceConstant=0.8402 mDyne/A;Frequency=1180.6516 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000   -0.01000    0.01000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000   -0.01000
C     0.00000   -0.67027    0.96153    0.00000    0.01000    0.01000
H     0.00000   -1.25431    1.89604    0.00000    0.61000    0.36000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000   -0.01000
H     0.00000    1.25431    1.89604    0.00000   -0.61000    0.36000
6
Model[11]: IRIntensity=39.6557 KM/Mole;ReducedMass=1.1647 AMU;ForceConstant=1.0093 mDyne/A;Frequency=1212.7624 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.06000   -0.06000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000   -0.01000
C     0.00000   -0.67027    0.96153    0.00000    0.06000    0.06000
H     0.00000   -1.25431    1.89604    0.00000   -0.61000   -0.34000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.01000
H     0.00000    1.25431    1.89604    0.00000   -0.61000    0.34000
6
Model[12]: IRIntensity=20.1196 KM/Mole;ReducedMass=8.4412 AMU;ForceConstant=15.0914 mDyne/A;Frequency=1741.9642 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.58000   -0.03000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.00000   -0.58000   -0.03000
H     0.00000   -1.25431    1.89604    0.00000   -0.08000    0.39000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.00000    0.08000    0.39000
6
Model[13]: IRIntensity=41.8464 KM/Mole;ReducedMass=1.0801 AMU;ForceConstant=5.7403 mDyne/A;Frequency=3003.3938 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.03000    0.05000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.00000    0.03000   -0.05000
H     0.00000   -1.25431    1.89604    0.00000   -0.36000    0.60000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.00000   -0.36000   -0.60000
6
Model[14]: IRIntensity=36.4698 KM/Mole;ReducedMass=1.0964 AMU;ForceConstant=5.9009 mDyne/A;Frequency=3022.3735 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.04000    0.05000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.00000   -0.04000    0.05000
H     0.00000   -1.25431    1.89604    0.00000    0.37000   -0.60000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.00000   -0.37000   -0.60000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~3160 cm-1)" peakShape="broad" model="i1.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (~3160 cm-1)" peakShape="broad" model="i1.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (~1740 cm-1)" peakShape="broad" model="i1.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (~1510 cm-1)" peakShape="broad" model="i1.10" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (~1510 cm-1)" peakShape="broad" model="i1.11" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (~1360 cm-1)" peakShape="broad" model="i1.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (~960 cm-1)" peakShape="broad" model="i1.7" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (~960 cm-1)" peakShape="broad" model="i1.6" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (~765 cm-1)" peakShape="broad" model="i1.8" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (~615 cm-1)" peakShape="broad" model="i1.4" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (~510 cm-1)" peakShape="broad" model="i1.5" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (~173 cm-1)" peakShape="broad" model="i1.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1E0
##YFACTOR= 8.49006E-7
##FIRSTX= 550
##FIRSTY= 0.911305
##LASTX= 3846
##NPOINTS= 825
##XYDATA= (X++(Y..Y))
550.0A073379r6938k0972J80j762J367m820l849N0898O9566M4710A133629
598.0A138017K302M68o83%M67n071m857o618j2949j9028k6510l7804I79210
654.0I17414p6041q2767q7155p4494o2444l4531k9747j5610j62082A71684
698.0B89126J36399o116J7230J2949K6223K3956M5610P0284Q6328G75440
742.0H34071N2229N2983M7121M0466L2624K3957J6618J1905O799A120608
786.0A121039k266l417n648p193n108l813j1259k9063n6796r2551G48499
834.0E40305k03231j32045n1149k842P553J2626p878J3058J37260F01346
878.0H80365J47369N2408J8811J2806Q381O367N970L921O83K555A142405
926.0A145427%P19O83J188K15K52M68m68%M68M67r35k52K52r35m68A147549
998.0A146829o83j403l704m68J403k52%J151P20J366K122r35J151A150103
1058.0A151038m68j403j870P20k52m892k986K17J870Q99k16K16R35A144959
1118.0A146146J619R35j151m68J403j655k301J834K52j403m68J403A145211
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1974.0A148484K16M67K52%k52M68K52K16%TK52%p20%k16K16M68%j151A148952
2058.0A149635K52m68%R36O83m68o83%m68r35k52K52m67k52o84r35A145894
2130.0A145427k16k52m31K15M68k52K52m68m67J403J402K16R35%m67A148232
2198.0A148484k52%j618%J403m68K16%k16J151k16m67M67%p19m68A147081
2270.0A146362r35%TM67K52j187o83R35%M68%TJ150P20M68m68j403A147081
2346.0A147549m68j187j618j151p20K52o83r35%K16M67K52O83R36A144528
2410.0A144528r35K15R35K16%TJ655R35M68J150k15%Tm68O83P20m68A148700
2486.0A147765J187M67p19k16K16K52k52%M67m67k16%R35O84K52k52A150570
2558.0A149635%k16r35M68%p20R35K52p19R35M68o84M68%K16M67k15A150355
2634.0A150570m67m68M68M67k15r36m67M67M68K16%k16p20K52M68A150822
2702.0A151038r35P19%j187R35K52j655r35%o83m68j187o83J151K52A145894
2770.0A145894R35J188M67m67K15R35P20%k52o83m68%p19r36j870A142873
2838.0A142405j618l238l452k770k519j834m67k16K16K086M569L021A138017
2894.0A141255L021K086K52K15M68o83R35J151m68k15K15R35k15k52A148952
2958.0A148232j403k15J618P20%p20M68j403k086j403m67m68M68r36A141039
3022.0A140571j402k088j833k086m102n035q669j6618k6473l9531I75073
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3118.0A129276M821M172J835J618J619k16k52M68P19M68O83R35TO84A148017
3182.0A146146%R35%O84R35K52%TK15K52m67J151R35j403j618K15A148484
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3318.0A149419k52r35k15R35%TK15m67r35P19%Tm67r36J619P19j187A147297
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3798.0A144060m67M67K769M68k338%K52o83J618K086A149167
3846.0A150103  $$checkpoint
##END= $$ end of cis-DCE IR
##TITLE=Raman of cis-1,2-dichloroethylene (Z) $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##DATE=19 Feb 2012 10:29:22
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="Cc2h2cl2" type="MOL">
cis-1,2-dichloroethylene (Z)
RLDSViewer          3D                             0

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6703    0.9615 C   0  0  0  0  0  0  0  0  0  1
    0.0000    1.6559   -0.4509 Cl  0  0  0  0  0  0  0  0  0  2
    0.0000   -0.6703    0.9615 C   0  0  0  0  0  0  0  0  0  3
    0.0000   -1.2543    1.8960 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.6559   -0.4509 Cl  0  0  0  0  0  0  0  0  0  5
    0.0000    1.2543    1.8960 H   0  0  0  0  0  0  0  0  0  6
  1  6  1  0  0  0
  1  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
M  END
</ModelData>
<ModelData id="C2" type="XYZVIB" baseModel="Cc2h2cl2" vibrationScale=".5">
6
Model[1]: Convg=0.2429D-08;-V/T=1.0002;Energy=NaN;E(RPM3)=0.919026666692E-02 A.U.;Range=M.O.s;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
Cl    0.00000    0.00000    1.72231
C     1.09934    0.00000   -0.76714
H     1.04351    0.00000   -1.86773
Cl    2.71588    0.00000   -0.17287
H    -1.01374    0.00000   -0.43215
6
Model[2]: Convg=0.2429D-08;-V/T=1.0002;Energy=0.009190267;E(RPM3)=0.919026666692E-02 A.U.;Range=M.O.s;PATH=Calculation 1;Standard
C     0.00000    0.67027    0.96153
Cl    0.00000    1.65587   -0.45089
C     0.00000   -0.67027    0.96153
H     0.00000   -1.25431    1.89604
Cl    0.00000   -1.65587   -0.45089
H     0.00000    1.25431    1.89604
6
Model[3]: IRIntensity=0.1623 KM/Mole;ReducedMass=27.1796 AMU;ForceConstant=0.3452 mDyne/A;Frequency=146.8263 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.00000   -0.28000
Cl    0.00000    1.65587   -0.45089    0.00000    0.59000    0.10000
C     0.00000   -0.67027    0.96153    0.00000    0.00000   -0.28000
H     0.00000   -1.25431    1.89604    0.00000    0.20000   -0.14000
Cl    0.00000   -1.65587   -0.45089    0.00000   -0.59000    0.10000
H     0.00000    1.25431    1.89604    0.00000   -0.20000   -0.14000
6
Model[4]: IRIntensity=0.0000 KM/Mole;ReducedMass=2.7386 AMU;ForceConstant=0.2504 mDyne/A;Frequency=393.9051 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.27000    0.00000    0.00000
Cl    0.00000    1.65587   -0.45089   -0.05000    0.00000    0.00000
C     0.00000   -0.67027    0.96153   -0.27000    0.00000    0.00000
H     0.00000   -1.25431    1.89604   -0.65000    0.00000    0.00000
Cl    0.00000   -1.65587   -0.45089    0.05000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.65000    0.00000    0.00000
6
Model[5]: IRIntensity=9.3488 KM/Mole;ReducedMass=9.5299 AMU;ForceConstant=1.3839 mDyne/A;Frequency=496.4658 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.47000    0.13000
Cl    0.00000    1.65587   -0.45089    0.00000   -0.17000    0.13000
C     0.00000   -0.67027    0.96153    0.00000    0.47000   -0.13000
H     0.00000   -1.25431    1.89604    0.00000    0.43000   -0.17000
Cl    0.00000   -1.65587   -0.45089    0.00000   -0.17000   -0.13000
H     0.00000    1.25431    1.89604    0.00000    0.43000    0.17000
6
Model[6]: IRIntensity=24.2180 KM/Mole;ReducedMass=9.9009 AMU;ForceConstant=1.9484 mDyne/A;Frequency=577.9285 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.00000    0.51000
Cl    0.00000    1.65587   -0.45089    0.00000    0.12000   -0.18000
C     0.00000   -0.67027    0.96153    0.00000    0.00000    0.51000
H     0.00000   -1.25431    1.89604    0.00000   -0.35000    0.27000
Cl    0.00000   -1.65587   -0.45089    0.00000   -0.12000   -0.18000
H     0.00000    1.25431    1.89604    0.00000    0.35000    0.27000
6
Model[7]: IRIntensity=45.6105 KM/Mole;ReducedMass=5.6061 AMU;ForceConstant=1.9169 mDyne/A;Frequency=761.7979 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000   -0.03000    0.43000
Cl    0.00000    1.65587   -0.45089    0.00000    0.01000   -0.09000
C     0.00000   -0.67027    0.96153    0.00000   -0.03000   -0.43000
H     0.00000   -1.25431    1.89604    0.00000   -0.21000   -0.51000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.01000    0.09000
H     0.00000    1.25431    1.89604    0.00000   -0.21000    0.51000
6
Model[8]: IRIntensity=50.3660 KM/Mole;ReducedMass=1.2298 AMU;ForceConstant=0.4404 mDyne/A;Frequency=779.5981 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.10000    0.00000    0.00000
Cl    0.00000    1.65587   -0.45089   -0.01000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.10000    0.00000    0.00000
H     0.00000   -1.25431    1.89604   -0.70000    0.00000    0.00000
Cl    0.00000   -1.65587   -0.45089   -0.01000    0.00000    0.00000
H     0.00000    1.25431    1.89604   -0.70000    0.00000    0.00000
6
Model[9]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.4436 AMU;ForceConstant=0.7836 mDyne/A;Frequency=959.8055 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.14000    0.00000    0.00000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153   -0.14000    0.00000    0.00000
H     0.00000   -1.25431    1.89604    0.69000    0.00000    0.00000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604   -0.69000    0.00000    0.00000
6
Model[10]: IRIntensity=3.0206 KM/Mole;ReducedMass=1.0231 AMU;ForceConstant=0.8402 mDyne/A;Frequency=1180.6516 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000   -0.01000    0.01000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000   -0.01000
C     0.00000   -0.67027    0.96153    0.00000    0.01000    0.01000
H     0.00000   -1.25431    1.89604    0.00000    0.61000    0.36000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000   -0.01000
H     0.00000    1.25431    1.89604    0.00000   -0.61000    0.36000
6
Model[11]: IRIntensity=39.6557 KM/Mole;ReducedMass=1.1647 AMU;ForceConstant=1.0093 mDyne/A;Frequency=1212.7624 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.06000   -0.06000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000   -0.01000
C     0.00000   -0.67027    0.96153    0.00000    0.06000    0.06000
H     0.00000   -1.25431    1.89604    0.00000   -0.61000   -0.34000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.01000
H     0.00000    1.25431    1.89604    0.00000   -0.61000    0.34000
6
Model[12]: IRIntensity=20.1196 KM/Mole;ReducedMass=8.4412 AMU;ForceConstant=15.0914 mDyne/A;Frequency=1741.9642 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.58000   -0.03000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.00000   -0.58000   -0.03000
H     0.00000   -1.25431    1.89604    0.00000   -0.08000    0.39000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.00000    0.08000    0.39000
6
Model[13]: IRIntensity=41.8464 KM/Mole;ReducedMass=1.0801 AMU;ForceConstant=5.7403 mDyne/A;Frequency=3003.3938 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.03000    0.05000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.00000    0.03000   -0.05000
H     0.00000   -1.25431    1.89604    0.00000   -0.36000    0.60000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.00000   -0.36000   -0.60000
6
Model[14]: IRIntensity=36.4698 KM/Mole;ReducedMass=1.0964 AMU;ForceConstant=5.9009 mDyne/A;Frequency=3022.3735 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.67027    0.96153    0.00000    0.04000    0.05000
Cl    0.00000    1.65587   -0.45089    0.00000    0.00000    0.00000
C     0.00000   -0.67027    0.96153    0.00000   -0.04000    0.05000
H     0.00000   -1.25431    1.89604    0.00000    0.37000   -0.60000
Cl    0.00000   -1.65587   -0.45089    0.00000    0.00000    0.00000
H     0.00000    1.25431    1.89604    0.00000   -0.37000   -0.60000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~3160 cm-1)" peakShape="broad" model="i2.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (~3160 cm-1)" peakShape="broad" model="i2.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (~1740 cm-1)" peakShape="broad" model="i2.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (~1510 cm-1)" peakShape="broad" model="i2.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (~1510 cm-1)" peakShape="broad" model="i2.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (~1360 cm-1)" peakShape="broad" model="i2.10" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (~960 cm-1)" peakShape="broad" model="i2.9" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (~960 cm-1)" peakShape="broad" model="i2.6" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (~765 cm-1)" peakShape="broad" model="i2.7" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (~615 cm-1)" peakShape="broad" model="i2.4" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (~510 cm-1)" peakShape="broad" model="i2.5" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (~173 cm-1)" peakShape="broad" model="i2.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR=1.0000000000
##YFACTOR=0.0000356563
##FIRSTX=68.91406250
##LASTX=3365.01416016
##MAXX=3365.01416016
##MINX=68.91406250
##FIRSTY=0.85500002
##NPOINTS=515
##XYDATA=(X++(Y..Y))
68.9B3979k664k665k299k300k062k061j220Tk52k53J1836J1835q722q723m052m053
171.5E104j009j010m49m48j41j40r8T%Tm2Tj41j40j12Tm2TN6TK66K67J051J052j40
331.8C646j40m21Tm90m91O17TK426Tk384Tp43p44j26Tm2Tr8Tr9r8%TK8TL09L08P0P1
517.8A599j13j12R26R25P0Tq41Tk95k94n6TM2VR8TJ97J96K10K11J4TJ4906Tq512Tn875
703.8I101n876p43Tk11k10m2Tn6Tm2TN6TK52K53n6Tr9r8%TM2Vk24Tj26j27N6N7K8T%
921.8I82%k8Tn7n6j4T%S0j4Tm2Tj4TR8TN6N7m3m2k8TR8R9K38TJ641TO87Tj963Tm63
1191.1A753m63j54T%TN6TJ68TN05Tn75Tj96j97n6T%Xk8Tn6TJ4TN6Tj4Tm2Tk8T%TM2
1447.6F31M2Uk8Tm2TK8TM2TQ4Q5J12TJ68TR227Tq105Tj220Tk10k11p0Tn6TK8TM2TK53
1665.7A010K52N19Tl93Tl22l23q4Tn6T%U6K8TM2TJ4Tn6Tk8T%S34J4TM2Vn6Tk8TM2V%
2986.7G85%J4TM2TJ13J12J96TP72P71P909To395o394j809Tn75Tm2T%TJ68J69L08L09
3159.8B188l93Tk66k67j12TM2T%Tm2Tk8T%TM2VN6TM2M3k8k9m2TP0P1R8T
3365A150
##END=$$ End of the RAMAN for cis-DCE
##TITLE= trans-1,2-dichloroethene (E)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="Tc2h2cl2" type="MOL">
trans-1,2-dichloroethylene (E)

  created with ArgusLab version 4.0.1
  6  5  0  0  0  0  0  0  0  0  0 V2000
   -0.3642    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    2.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
</ModelData>
<ModelData id="T1" type="XYZVIB" baseModel="Tc2h2cl2" vibrationScale=".5">
6
Model[1]: E(RAM1)=-0.434016412453E-02 A.U.;Convg=0.4972D-08;-V/T=0.9999;Energy=NaN;Range=M.O.s;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.10217
Cl    1.57296    0.00000   -0.69806
C    -1.10899    0.00000   -0.75009
H    -1.10899    0.00000   -1.85226
Cl   -2.68195    0.00000   -0.05203
6
Model[2]: E(RAM1)=-0.434016412453E-02 A.U.;Convg=0.4972D-08;-V/T=0.9999;Energy=-0.004340164;Range=M.O.s;PATH=Calculation 1;Standard
C    -0.36422    0.56166    0.00000
H    -1.46618    0.58304    0.00000
Cl    0.36422    2.12079    0.00000
C     0.36422   -0.56166    0.00000
H     1.46618   -0.58304    0.00000
Cl   -0.36422   -2.12079    0.00000
6
Model[3]: IRIntensity=1.0809 KM/Mole;ReducedMass=6.8502 AMU;ForceConstant=0.2257 mDyne/A;Frequency=236.4958 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.00000    0.00000    0.43000
H    -1.46618    0.58304    0.00000    0.00000    0.00000    0.54000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000   -0.16000
C     0.36422   -0.56166    0.00000    0.00000    0.00000    0.43000
H     1.46618   -0.58304    0.00000    0.00000    0.00000    0.54000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000   -0.16000
6
Model[4]: IRIntensity=2.4048 KM/Mole;ReducedMass=6.8794 AMU;ForceConstant=0.2853 mDyne/A;Frequency=265.3070 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.40000    0.15000    0.00000
H    -1.46618    0.58304    0.00000   -0.38000    0.38000    0.00000
Cl    0.36422    2.12079    0.00000    0.15000   -0.06000    0.00000
C     0.36422   -0.56166    0.00000   -0.40000    0.15000    0.00000
H     1.46618   -0.58304    0.00000   -0.38000    0.38000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.15000   -0.06000    0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;ReducedMass=18.4278 AMU;ForceConstant=1.4783 mDyne/A;Frequency=368.9947 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.21000    0.15000    0.00000
H    -1.46618    0.58304    0.00000    0.21000    0.39000    0.00000
Cl    0.36422    2.12079    0.00000    0.05000    0.48000    0.00000
C     0.36422   -0.56166    0.00000   -0.21000   -0.15000    0.00000
H     1.46618   -0.58304    0.00000   -0.21000   -0.39000    0.00000
Cl   -0.36422   -2.12079    0.00000   -0.05000   -0.48000    0.00000
6
Model[6]: IRIntensity=0.0000 KM/Mole;ReducedMass=4.8520 AMU;ForceConstant=2.0603 mDyne/A;Frequency=848.9532 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.32000    0.19000    0.00000
H    -1.46618    0.58304    0.00000    0.31000    0.50000    0.00000
Cl    0.36422    2.12079    0.00000   -0.07000   -0.08000    0.00000
C     0.36422   -0.56166    0.00000   -0.32000   -0.19000    0.00000
H     1.46618   -0.58304    0.00000   -0.31000   -0.50000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.07000    0.08000    0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.8465 AMU;ForceConstant=0.8421 mDyne/A;Frequency=879.8182 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.00000    0.00000    0.19000
H    -1.46618    0.58304    0.00000    0.00000    0.00000   -0.68000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000   -0.01000
C     0.36422   -0.56166    0.00000    0.00000    0.00000   -0.19000
H     1.46618   -0.58304    0.00000    0.00000    0.00000    0.68000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.01000
6
Model[8]: IRIntensity=156.1848 KM/Mole;ReducedMass=10.4115 AMU;ForceConstant=4.7511 mDyne/A;Frequency=880.0642 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.21000    0.51000    0.00000
H    -1.46618    0.58304    0.00000    0.18000    0.35000    0.00000
Cl    0.36422    2.12079    0.00000   -0.08000   -0.19000    0.00000
C     0.36422   -0.56166    0.00000    0.21000    0.51000    0.00000
H     1.46618   -0.58304    0.00000    0.18000    0.35000    0.00000
Cl   -0.36422   -2.12079    0.00000   -0.08000   -0.19000    0.00000
6
Model[9]: IRIntensity=85.4112 KM/Mole;ReducedMass=1.1165 AMU;ForceConstant=0.6016 mDyne/A;Frequency=956.3369 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.00000    0.00000   -0.07000
H    -1.46618    0.58304    0.00000    0.00000    0.00000    0.70000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.00000    0.00000   -0.07000
H     1.46618   -0.58304    0.00000    0.00000    0.00000    0.70000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.00000
6
Model[10]: IRIntensity=16.6654 KM/Mole;ReducedMass=1.0902 AMU;ForceConstant=0.9190 mDyne/A;Frequency=1196.1292 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.02000   -0.06000    0.00000
H    -1.46618    0.58304    0.00000    0.06000    0.70000    0.00000
Cl    0.36422    2.12079    0.00000   -0.01000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.02000   -0.06000    0.00000
H     1.46618   -0.58304    0.00000    0.06000    0.70000    0.00000
Cl   -0.36422   -2.12079    0.00000   -0.01000    0.00000    0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.1490 AMU;ForceConstant=1.0669 mDyne/A;Frequency=1255.3385 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.07000   -0.04000    0.00000
H    -1.46618    0.58304    0.00000   -0.04000    0.70000    0.00000
Cl    0.36422    2.12079    0.00000   -0.01000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.07000    0.04000    0.00000
H     1.46618   -0.58304    0.00000    0.04000   -0.70000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.01000    0.00000    0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;ReducedMass=9.1626 AMU;ForceConstant=17.0165 mDyne/A;Frequency=1775.4231 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.29000    0.53000    0.00000
H    -1.46618    0.58304    0.00000   -0.36000   -0.03000    0.00000
Cl    0.36422    2.12079    0.00000    0.00000   -0.01000    0.00000
C     0.36422   -0.56166    0.00000    0.29000   -0.53000    0.00000
H     1.46618   -0.58304    0.00000    0.36000    0.03000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.01000    0.00000
6
Model[13]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0823 AMU;ForceConstant=6.2456 mDyne/A;Frequency=3129.6222 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.06000    0.01000    0.00000
H    -1.46618    0.58304    0.00000    0.70000   -0.03000    0.00000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.06000   -0.01000    0.00000
H     1.46618   -0.58304    0.00000   -0.70000    0.03000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.00000
6
Model[14]: IRIntensity=124.2254 KM/Mole;ReducedMass=1.0815 AMU;ForceConstant=6.2982 mDyne/A;Frequency=3143.8929 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.06000    0.00000    0.00000
H    -1.46618    0.58304    0.00000    0.70000   -0.03000    0.00000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000    0.00000
C     0.36422   -0.56166    0.00000   -0.06000    0.00000    0.00000
H     1.46618   -0.58304    0.00000    0.70000   -0.03000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Bu- asymm stretch of CH group (~3096 cm-1)" peakShape="broad" model="T1.14" xMax="3130" xMin="3080"    />
<PeakData id="2" title="Inactive Ag-symm stretch of CH group (~3071 cm-1)" peakShape="broad" model="T1.13" xMax="3090" xMin="3050"    />
<PeakData id="3" title="Inactive Ag- C=C stretch (~1576 cm-1)" peakShape="broad" model="T1.12" xMax="1680" xMin="1620"    />
<PeakData id="4" title="Inactive Ag- H-C-H scissors (~1272 cm-1)" peakShape="broad" model="T1.11" xMax="1300" xMin="1230"    />
<PeakData id="5" title="Bu- C-H scissors (~1205 cm-1)" peakShape="broad" model="T1.10" xMax="1230" xMin="1175"    />
<PeakData id="6" title="Au- C-H wagging (~900 cm-1)" peakShape="broad" model="T1.9" xMax="920" xMin="880"    />
<PeakData id="7" title="Inactive Ag-symm stretch of CCl group (~845 cm-1)" peakShape="broad" model="T1.6" xMax="870" xMin="830"    />
<PeakData id="8" title="Bu- asymm stretch of CCl group (~830 cm-1)" peakShape="broad" model="T1.8" xMax="850" xMin="790"    />
<PeakData id="9" title="Bg- wag of CH group (~750 cm-1)" peakShape="broad" model="T1.7" xMax="770" xMin="730"    />
<PeakData id="10" title="Inactive Ag-symm bend of CCl group (~350 cm-1)" peakShape="broad" model="T1.5" xMax="370" xMin="330"    />
<PeakData id="11" title="Bu-asymm bend of CCl group (~265 cm-1)" peakShape="broad" model="T1.4" xMax="285" xMin="245"    />
<PeakData id="12" title="Au-Cl-C=C-Cl torsion  (~192 cm-1)" peakShape="broad" model="T1.3" xMax="220" xMin="170"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1E0
##YFACTOR= 9.83769E-7
##FIRSTX= 450
##FIRSTY= 0.995466
##LASTX= 3966
##NPOINTS= 880
##XYDATA= (X++(Y..Y))
450.0A011890n818m776j960K21Tj201j929m43K530M490L416k85k751A002308
510.0A004205L037J865M75o01j804k782k940k562j645q21q85r81I94782
566.0I96047P91K84J423K309P58j771j928N38K782K308K22r81r48A001392
626.0A001834J233J044J26m74q22p60J59O01n70j833j708j012m74I96996
686.0I95605k087j59K688TQ53r4p27j138J26J802J423n05m270j0657I70181
750.0I56583o861J89M206M174L510N471N312j138j0783l0136p8769F90583
802.0D52821k29130j34486n2619j7487o071j138O640L8263J75025F32810
846.0H65293p4944r0975m0571k9060j9004m870j0119j8941j1795E50373
890.0E05849n7803k2989K9788N2270K5329n123j360J5621K3147K6910F25917
938.0F64084L6997L7789L8831L3708K6183K2008K0143J8688J4831I19713
982.0I21104Q601K0238K1503J2901N471K118j89j234q54r48j359I86561
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2038.0I99715o3l48m11j90J27L48K84l1q86k403l700Tk560j487o64I85169
2106.0I89154N754M554J771%j26R5J90L16L79J58j27j57j27r5l1O3A001865
2178.0A001992J26L2O3K22K84K22L1r4j59o3J26K22J27r6k84j58J58A003035
2254.0A003225j58l79m43k21l2j90o64j297j833k087k150k309k498I86845
2314.0I85548o32m10l17%O3j90j26O3p59k719l605j360K688N281N249I93012
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2454.0A001549o95j90K21J26o3J90O01P91O01L16J89L16M75N38M42A005755
2522.0A006135M74N05M44J89o3l2L16N07M74L16O3k53l16r4K52L48A009550
2594.0A009708L1L2J58To3j26%R4J90L16K85O3j90k85j89R5R4j89A009835
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2802.0A005407l2R6L1R5o3l16l48r6%o3O3J28l2j90j59r4o3Tr6r4A004048
2890.0A003858l17o3J90L2l80l16L1K22L1k84k53O4J26k85m75k20A001928
2962.0A001865j26l1j27j26r5k22k53l1l2j90o3Tn38p59n38p58q85I96585
3038.0I95699j771j423j233k466k182n69k815r138k1755n3821r5370G01904
3090.0F41349j4515M870J5273N1764J02960J14280O4952J2616k277I90672
3134.0I89912M43L099K530P59O64L48l80l1N38L16L79O32J59l48k53I98418
3202.0I97882o4M11J89j89k84k22o3R5l2l1K21L16o3l16o4L2%J90I98451
3282.0I98671j26k53k21k53m43l79R5M74K85o4o3l1j91l47n06o01I95731
3354.0I96015N38O3m42m75j89L2L1k53m12j89J58R5k21k53J26O02I95636
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3886.0I92126j802p59J423J865L3j424q85L79O95R6p28j549j992j265I86466
3950.0I87130m75j26I90609
3966.0A000032  $$checkpoint
##END= $$ end of trans-DCE IR
##TITLE=Raman of trans-1,2-dichloroethylene (E) $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=4
##DATE=19 Feb 2012 10:30:00
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="Tc2h2cl2" type="MOL">
trans-1,2-dichloroethylene (E)

  created with ArgusLab version 4.0.1
  6  5  0  0  0  0  0  0  0  0  0 V2000
   -0.3642    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    2.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
</ModelData>
<ModelData id="T2" type="XYZVIB" baseModel="Tc2h2cl2" vibrationScale=".5">
6
Model[1]: E(RAM1)=-0.434016412453E-02 A.U.;Convg=0.4972D-08;-V/T=0.9999;Energy=NaN;Range=M.O.s;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.10217
Cl    1.57296    0.00000   -0.69806
C    -1.10899    0.00000   -0.75009
H    -1.10899    0.00000   -1.85226
Cl   -2.68195    0.00000   -0.05203
6
Model[2]: E(RAM1)=-0.434016412453E-02 A.U.;Convg=0.4972D-08;-V/T=0.9999;Energy=-0.004340164;Range=M.O.s;PATH=Calculation 1;Standard
C    -0.36422    0.56166    0.00000
H    -1.46618    0.58304    0.00000
Cl    0.36422    2.12079    0.00000
C     0.36422   -0.56166    0.00000
H     1.46618   -0.58304    0.00000
Cl   -0.36422   -2.12079    0.00000
6
Model[3]: IRIntensity=1.0809 KM/Mole;ReducedMass=6.8502 AMU;ForceConstant=0.2257 mDyne/A;Frequency=236.4958 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.00000    0.00000    0.43000
H    -1.46618    0.58304    0.00000    0.00000    0.00000    0.54000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000   -0.16000
C     0.36422   -0.56166    0.00000    0.00000    0.00000    0.43000
H     1.46618   -0.58304    0.00000    0.00000    0.00000    0.54000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000   -0.16000
6
Model[4]: IRIntensity=2.4048 KM/Mole;ReducedMass=6.8794 AMU;ForceConstant=0.2853 mDyne/A;Frequency=265.3070 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.40000    0.15000    0.00000
H    -1.46618    0.58304    0.00000   -0.38000    0.38000    0.00000
Cl    0.36422    2.12079    0.00000    0.15000   -0.06000    0.00000
C     0.36422   -0.56166    0.00000   -0.40000    0.15000    0.00000
H     1.46618   -0.58304    0.00000   -0.38000    0.38000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.15000   -0.06000    0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;ReducedMass=18.4278 AMU;ForceConstant=1.4783 mDyne/A;Frequency=368.9947 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.21000    0.15000    0.00000
H    -1.46618    0.58304    0.00000    0.21000    0.39000    0.00000
Cl    0.36422    2.12079    0.00000    0.05000    0.48000    0.00000
C     0.36422   -0.56166    0.00000   -0.21000   -0.15000    0.00000
H     1.46618   -0.58304    0.00000   -0.21000   -0.39000    0.00000
Cl   -0.36422   -2.12079    0.00000   -0.05000   -0.48000    0.00000
6
Model[6]: IRIntensity=0.0000 KM/Mole;ReducedMass=4.8520 AMU;ForceConstant=2.0603 mDyne/A;Frequency=848.9532 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.32000    0.19000    0.00000
H    -1.46618    0.58304    0.00000    0.31000    0.50000    0.00000
Cl    0.36422    2.12079    0.00000   -0.07000   -0.08000    0.00000
C     0.36422   -0.56166    0.00000   -0.32000   -0.19000    0.00000
H     1.46618   -0.58304    0.00000   -0.31000   -0.50000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.07000    0.08000    0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.8465 AMU;ForceConstant=0.8421 mDyne/A;Frequency=879.8182 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.00000    0.00000    0.19000
H    -1.46618    0.58304    0.00000    0.00000    0.00000   -0.68000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000   -0.01000
C     0.36422   -0.56166    0.00000    0.00000    0.00000   -0.19000
H     1.46618   -0.58304    0.00000    0.00000    0.00000    0.68000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.01000
6
Model[8]: IRIntensity=156.1848 KM/Mole;ReducedMass=10.4115 AMU;ForceConstant=4.7511 mDyne/A;Frequency=880.0642 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.21000    0.51000    0.00000
H    -1.46618    0.58304    0.00000    0.18000    0.35000    0.00000
Cl    0.36422    2.12079    0.00000   -0.08000   -0.19000    0.00000
C     0.36422   -0.56166    0.00000    0.21000    0.51000    0.00000
H     1.46618   -0.58304    0.00000    0.18000    0.35000    0.00000
Cl   -0.36422   -2.12079    0.00000   -0.08000   -0.19000    0.00000
6
Model[9]: IRIntensity=85.4112 KM/Mole;ReducedMass=1.1165 AMU;ForceConstant=0.6016 mDyne/A;Frequency=956.3369 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.00000    0.00000   -0.07000
H    -1.46618    0.58304    0.00000    0.00000    0.00000    0.70000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.00000    0.00000   -0.07000
H     1.46618   -0.58304    0.00000    0.00000    0.00000    0.70000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.00000
6
Model[10]: IRIntensity=16.6654 KM/Mole;ReducedMass=1.0902 AMU;ForceConstant=0.9190 mDyne/A;Frequency=1196.1292 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000    0.02000   -0.06000    0.00000
H    -1.46618    0.58304    0.00000    0.06000    0.70000    0.00000
Cl    0.36422    2.12079    0.00000   -0.01000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.02000   -0.06000    0.00000
H     1.46618   -0.58304    0.00000    0.06000    0.70000    0.00000
Cl   -0.36422   -2.12079    0.00000   -0.01000    0.00000    0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.1490 AMU;ForceConstant=1.0669 mDyne/A;Frequency=1255.3385 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.07000   -0.04000    0.00000
H    -1.46618    0.58304    0.00000   -0.04000    0.70000    0.00000
Cl    0.36422    2.12079    0.00000   -0.01000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.07000    0.04000    0.00000
H     1.46618   -0.58304    0.00000    0.04000   -0.70000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.01000    0.00000    0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;ReducedMass=9.1626 AMU;ForceConstant=17.0165 mDyne/A;Frequency=1775.4231 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.29000    0.53000    0.00000
H    -1.46618    0.58304    0.00000   -0.36000   -0.03000    0.00000
Cl    0.36422    2.12079    0.00000    0.00000   -0.01000    0.00000
C     0.36422   -0.56166    0.00000    0.29000   -0.53000    0.00000
H     1.46618   -0.58304    0.00000    0.36000    0.03000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.01000    0.00000
6
Model[13]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0823 AMU;ForceConstant=6.2456 mDyne/A;Frequency=3129.6222 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.06000    0.01000    0.00000
H    -1.46618    0.58304    0.00000    0.70000   -0.03000    0.00000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000    0.00000
C     0.36422   -0.56166    0.00000    0.06000   -0.01000    0.00000
H     1.46618   -0.58304    0.00000   -0.70000    0.03000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.00000
6
Model[14]: IRIntensity=124.2254 KM/Mole;ReducedMass=1.0815 AMU;ForceConstant=6.2982 mDyne/A;Frequency=3143.8929 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.36422    0.56166    0.00000   -0.06000    0.00000    0.00000
H    -1.46618    0.58304    0.00000    0.70000   -0.03000    0.00000
Cl    0.36422    2.12079    0.00000    0.00000    0.00000    0.00000
C     0.36422   -0.56166    0.00000   -0.06000    0.00000    0.00000
H     1.46618   -0.58304    0.00000    0.70000   -0.03000    0.00000
Cl   -0.36422   -2.12079    0.00000    0.00000    0.00000    0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Inactive Bu- asymm stretch of CH group (~3096 cm-1)" peakShape="broad" model="T2.14" xMax="3130" xMin="3080"    />
<PeakData id="2" title="Ag-symm stretch of CH group (~3071 cm-1)" peakShape="broad" model="T2.13" xMax="3090" xMin="3050"    />
<PeakData id="3" title="Ag- C=C stretch (~1576 cm-1)" peakShape="broad" model="T2.12" xMax="1600" xMin="1545"    />
<PeakData id="4" title="Ag- H-C-H scissors (~1272 cm-1)" peakShape="broad" model="T2.11" xMax="1300" xMin="1230"    />
<PeakData id="5" title="Inactive Bu- C-H scissors (~1205 cm-1)" peakShape="broad" model="T2.10" xMax="1230" xMin="1175"    />
<PeakData id="6" title="Inactive Au- C-H wagging (~900 cm-1)" peakShape="broad" model="T2.9" xMax="920" xMin="880"    />
<PeakData id="7" title="Ag-symm stretch of CCl group (~845 cm-1)" peakShape="broad" model="T2.6" xMax="870" xMin="830"    />
<PeakData id="8" title="Inactive Bu- asymm stretch of CCl group (~830 cm-1)" peakShape="broad" model="T2.8" xMax="850" xMin="790"    />
<PeakData id="9" title="Bg- wag of CH group (~750 cm-1)" peakShape="broad" model="T2.7" xMax="770" xMin="730"    />
<PeakData id="10" title="Ag-symm bend of CCl group (~350 cm-1)" peakShape="broad" model="T2.5" xMax="370" xMin="330"    />
<PeakData id="11" title="Inactive Bu-asymm bend of CCl group (~265 cm-1)" peakShape="broad" model="T2.4" xMax="285" xMin="245"    />
<PeakData id="12" title="Inactive Au-Cl-C=C-Cl torsion  (~192 cm-1)" peakShape="broad" model="T2.3" xMax="220" xMin="170"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR=1.0000000000
##YFACTOR=0.0000418750
##FIRSTX=77.97705078
##LASTX=3387.97705078
##FIRSTY=1.34000003
##NPOINTS=593
##XYDATA=(X++(Y..Y))
78C2000j409Tk878k877k173Tk388k389k005k006j409To93o92p65p64m54m53k75Tj91
195.4B913j91q3q4l6l5j68j67j91Tj19j20q3q4%TJ2TJ19J20K39K38O245TL284L283
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2107.6D30%UK4TL5L6J2T%Vl6Tl5l6K4TL5L6J2T%Tj2Tl6l5k4T%VK4TL5L6%Tl6l5k4T%
2364.8D30%YK4TK3K4U%Vk4Tl5l6j2T%U6K4TL5L6%Tl6l5k4T%ZJ2TK4K3L6Tl6Tl5l6L6
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3388A194
##END=$$ End of RAMAN of trans-DCE
##TITLE= 1,1-dichloroethene
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=5
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="1DCE" type="MOL">
1,1-dichloroethylene
__Jmol-14_02171520543D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.00000   0.41101 C   0  0  0  0  0  0
   0.00000   0.00000   1.74967 C   0  0  0  0  0  0
   0.00000   0.93996   2.32528 H   0  0  0  0  0  0
   0.00000  -0.93996   2.32528 H   0  0  0  0  0  0
   0.00000   1.44639  -0.51808 Cl  0  0  0  0  0  0
   0.00000  -1.44639  -0.51808 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="i1" type="XYZVIB" baseModel="1DCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.4887D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33866
H       0.93996      0.00000      1.91427
H      -0.93996      0.00000      1.91427
Cl      1.44639      0.00000     -0.92909
Cl     -1.44639      0.00000     -0.92909
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.4887D-08;-V/T=2.0006;Energy=-995.82367;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.00000      0.41101
C       0.00000      0.00000      1.74967
H       0.00000      0.93996      2.32528
H       0.00000     -0.93996      2.32528
Cl      0.00000      1.44639     -0.51808
Cl      0.00000     -1.44639     -0.51808
6
Model[3]: IRIntensity=0.1106 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4273 AMU;ForceConstant=1.1552 mDyne/A;FreqValue=326.1875;Frequency=326.1875 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.37000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.39000
H       0.00000      0.93996      2.32528      0.00000      0.00000     -0.38000
H       0.00000     -0.93996      2.32528      0.00000      0.00000     -0.38000
Cl      0.00000      1.44639     -0.51808      0.00000      0.44000      0.14000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.44000      0.14000
6
Model[4]: IRIntensity=0.0003 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.6118 AMU;ForceConstant=0.4422 mDyne/A;FreqValue=455.8292;Frequency=455.8292 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000     -0.07000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.34000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.55000     -0.34000
H       0.00000     -0.93996      2.32528      0.00000      0.55000      0.34000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.06000      0.12000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.06000     -0.12000
6
Model[5]: IRIntensity=2.8951 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=7.2233 AMU;ForceConstant=1.3108 mDyne/A;FreqValue=554.9693;Frequency=554.9693 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.70000      0.00000      0.00000
C       0.00000      0.00000      1.74967     -0.19000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.48000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.48000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.07000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808     -0.07000      0.00000      0.00000
6
Model[6]: IRIntensity=18.6624 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0383 AMU;ForceConstant=2.3129 mDyne/A;FreqValue=659.0407;Frequency=659.0407 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.36001
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.48000
H       0.00000      0.93996      2.32528      0.00000     -0.01000      0.51000
H       0.00000     -0.93996      2.32528      0.00000      0.01000      0.51000
Cl      0.00000      1.44639     -0.51808      0.00000      0.19000     -0.16000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.19000     -0.16000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0197 AMU;ForceConstant=0.4876 mDyne/A;FreqValue=900.8576;Frequency=900.8576 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.00000
H       0.00000      0.93996      2.32528      0.71000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.71000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.01000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.01000      0.00000      0.00000
6
Model[8]: IRIntensity=92.0040 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.0785 AMU;ForceConstant=1.6024 mDyne/A;FreqValue=939.9244;Frequency=939.9244 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.37000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.09000      0.00000
H       0.00000      0.93996      2.32528      0.00000     -0.27001      0.59000
H       0.00000     -0.93996      2.32528      0.00000     -0.27001     -0.59000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.07000      0.04000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.07000     -0.04000
6
Model[9]: IRIntensity=52.9028 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3120 AMU;ForceConstant=1.0456 mDyne/A;FreqValue=1163.0605;Frequency=1163.0605 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101     -0.04000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.16000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.70000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.70000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=85.0510 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8092 AMU;ForceConstant=1.7212 mDyne/A;FreqValue=1270.7289;Frequency=1270.7289 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.21000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.16000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.23001     -0.64000
H       0.00000     -0.93996      2.32528      0.00000      0.23001      0.64000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.02000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.02000     -0.01000
6
Model[11]: IRIntensity=6.8266 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.4915 AMU;ForceConstant=2.1016 mDyne/A;FreqValue=1546.4604;Frequency=1546.4604 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.20001
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.06000
H       0.00000      0.93996      2.32528      0.00000      0.31000     -0.62000
H       0.00000     -0.93996      2.32528      0.00000     -0.31000     -0.62000
Cl      0.00000      1.44639     -0.51808      0.00000      0.01000     -0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.01000     -0.01000
6
Model[12]: IRIntensity=47.1352 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6981 AMU;ForceConstant=4.9710 mDyne/A;FreqValue=1768.3251;Frequency=1768.3251 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.26000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.29000
H       0.00000      0.93996      2.32528      0.00000      0.49001     -0.43000
H       0.00000     -0.93996      2.32528      0.00000     -0.49001     -0.43000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.01000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.01000      0.01000
6
Model[13]: IRIntensity=0.0670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0641 AMU;ForceConstant=6.0497 mDyne/A;FreqValue=3106.4325;Frequency=3106.4325 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.01000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.07000
H       0.00000      0.93996      2.32528      0.00000      0.61000      0.36001
H       0.00000     -0.93996      2.32528      0.00000     -0.61000      0.36001
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.8160 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1196 AMU;ForceConstant=6.6677 mDyne/A;FreqValue=3179.2916;Frequency=3179.2916 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.10000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.60001      0.37000
H       0.00000     -0.93996      2.32528      0.00000      0.60001     -0.37000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="B1-asymm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="i1.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="A1-symm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="i1.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="A1- C=C stretch (~1740 cm-1)" peakShape="broad" model="i1.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="B1-asymm C-H bend (~1510 cm-1)" peakShape="broad" model="i1.10" xMax="1560" xMin="1530"    />
<PeakData id="5" title="A1- C-H scissors (~1510 cm-1)" peakShape="broad" model="i1.11" xMax="1290" xMin="1260"    />
<PeakData id="6" title="A2-symm C-H rocking (~1360 cm-1)" peakShape="broad" model="i1.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="B2-asym C-H flap (~960 cm-1)" peakShape="broad" model="i1.7" xMax="955" xMin="925"    />
<PeakData id="8" title="A1-symm stretch of C-Cl group (~960 cm-1)" peakShape="broad" model="i1.6" xMax="915" xMin="885"    />
<PeakData id="9" title="B1-asymm stretch of C-Cl group (~765 cm-1)" peakShape="broad" model="i1.8" xMax="675" xMin="645"    />
<PeakData id="10" title="B2-asymm bend of C-Cl group (~615 cm-1)" peakShape="broad" model="i1.4" xMax="570" xMin="540"    />
<PeakData id="11" title="Inactive A2- Cl-C=C-Cl torsion (~510 cm-1)" peakShape="broad" model="i1.5" xMax="470" xMin="440"    />
<PeakData id="12" title="A1- C-Cl scissors (~173 cm-1)" peakShape="broad" model="i1.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.377665E+03
##FIRSTY= 9.991514E-01
##LASTX= 1.261875E+02
##NPOINTS= 2000
##MINY= 10.000000E-05
##MAXY= 1
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254.68512I98040M6M4M2M0L8L7L5L4L3L1L0K9K8K7K6TK4K3UK1TK0TJ9I98798
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137.57336I99978KWI99989
126.1875I99991  $$checkpoint
##END= $$ end of 1,1-DCE IR
##TITLE=Raman of 1,1-dichloroethylene $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=6
##DATE=19 Feb 2012 10:30:00
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="1DCE" type="MOL">
1,1-dichloroethylene
__Jmol-14_02171520543D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.00000   0.41101 C   0  0  0  0  0  0
   0.00000   0.00000   1.74967 C   0  0  0  0  0  0
   0.00000   0.93996   2.32528 H   0  0  0  0  0  0
   0.00000  -0.93996   2.32528 H   0  0  0  0  0  0
   0.00000   1.44639  -0.51808 Cl  0  0  0  0  0  0
   0.00000  -1.44639  -0.51808 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="i2" type="XYZVIB" baseModel="1DCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.4887D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33866
H       0.93996      0.00000      1.91427
H      -0.93996      0.00000      1.91427
Cl      1.44639      0.00000     -0.92909
Cl     -1.44639      0.00000     -0.92909
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.4887D-08;-V/T=2.0006;Energy=-995.82367;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.00000      0.41101
C       0.00000      0.00000      1.74967
H       0.00000      0.93996      2.32528
H       0.00000     -0.93996      2.32528
Cl      0.00000      1.44639     -0.51808
Cl      0.00000     -1.44639     -0.51808
6
Model[3]: IRIntensity=0.1106 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4273 AMU;ForceConstant=1.1552 mDyne/A;FreqValue=326.1875;Frequency=326.1875 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.37000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.39000
H       0.00000      0.93996      2.32528      0.00000      0.00000     -0.38000
H       0.00000     -0.93996      2.32528      0.00000      0.00000     -0.38000
Cl      0.00000      1.44639     -0.51808      0.00000      0.44000      0.14000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.44000      0.14000
6
Model[4]: IRIntensity=0.0003 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.6118 AMU;ForceConstant=0.4422 mDyne/A;FreqValue=455.8292;Frequency=455.8292 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000     -0.07000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.34000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.55000     -0.34000
H       0.00000     -0.93996      2.32528      0.00000      0.55000      0.34000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.06000      0.12000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.06000     -0.12000
6
Model[5]: IRIntensity=2.8951 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=7.2233 AMU;ForceConstant=1.3108 mDyne/A;FreqValue=554.9693;Frequency=554.9693 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.70000      0.00000      0.00000
C       0.00000      0.00000      1.74967     -0.19000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.48000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.48000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.07000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808     -0.07000      0.00000      0.00000
6
Model[6]: IRIntensity=18.6624 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0383 AMU;ForceConstant=2.3129 mDyne/A;FreqValue=659.0407;Frequency=659.0407 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.36001
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.48000
H       0.00000      0.93996      2.32528      0.00000     -0.01000      0.51000
H       0.00000     -0.93996      2.32528      0.00000      0.01000      0.51000
Cl      0.00000      1.44639     -0.51808      0.00000      0.19000     -0.16000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.19000     -0.16000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0197 AMU;ForceConstant=0.4876 mDyne/A;FreqValue=900.8576;Frequency=900.8576 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.00000
H       0.00000      0.93996      2.32528      0.71000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.71000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.01000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.01000      0.00000      0.00000
6
Model[8]: IRIntensity=92.0040 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.0785 AMU;ForceConstant=1.6024 mDyne/A;FreqValue=939.9244;Frequency=939.9244 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.37000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.09000      0.00000
H       0.00000      0.93996      2.32528      0.00000     -0.27001      0.59000
H       0.00000     -0.93996      2.32528      0.00000     -0.27001     -0.59000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.07000      0.04000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.07000     -0.04000
6
Model[9]: IRIntensity=52.9028 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3120 AMU;ForceConstant=1.0456 mDyne/A;FreqValue=1163.0605;Frequency=1163.0605 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101     -0.04000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.16000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.70000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.70000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=85.0510 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8092 AMU;ForceConstant=1.7212 mDyne/A;FreqValue=1270.7289;Frequency=1270.7289 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.21000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.16000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.23001     -0.64000
H       0.00000     -0.93996      2.32528      0.00000      0.23001      0.64000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.02000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.02000     -0.01000
6
Model[11]: IRIntensity=6.8266 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.4915 AMU;ForceConstant=2.1016 mDyne/A;FreqValue=1546.4604;Frequency=1546.4604 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.20001
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.06000
H       0.00000      0.93996      2.32528      0.00000      0.31000     -0.62000
H       0.00000     -0.93996      2.32528      0.00000     -0.31000     -0.62000
Cl      0.00000      1.44639     -0.51808      0.00000      0.01000     -0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.01000     -0.01000
6
Model[12]: IRIntensity=47.1352 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6981 AMU;ForceConstant=4.9710 mDyne/A;FreqValue=1768.3251;Frequency=1768.3251 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.26000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.29000
H       0.00000      0.93996      2.32528      0.00000      0.49001     -0.43000
H       0.00000     -0.93996      2.32528      0.00000     -0.49001     -0.43000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.01000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.01000      0.01000
6
Model[13]: IRIntensity=0.0670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0641 AMU;ForceConstant=6.0497 mDyne/A;FreqValue=3106.4325;Frequency=3106.4325 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.01000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.07000
H       0.00000      0.93996      2.32528      0.00000      0.61000      0.36001
H       0.00000     -0.93996      2.32528      0.00000     -0.61000      0.36001
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.8160 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1196 AMU;ForceConstant=6.6677 mDyne/A;FreqValue=3179.2916;Frequency=3179.2916 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.10000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.60001      0.37000
H       0.00000     -0.93996      2.32528      0.00000      0.60001     -0.37000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="B1-asymm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="i2.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="A1-symm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="i2.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="A1- C=C stretch (~1740 cm-1)" peakShape="broad" model="i2.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="B1-asymm C-H bend (~1510 cm-1)" peakShape="broad" model="i2.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="A1- C-H scissors (~1510 cm-1)" peakShape="broad" model="i2.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="A2-symm C-H rocking (~1360 cm-1)" peakShape="broad" model="i2.10" xMax="1180" xMin="1150"    />
<PeakData id="7" title="B2-asym C-H flap (~960 cm-1)" peakShape="broad" model="i2.9" xMax="955" xMin="925"    />
<PeakData id="8" title="A1-symm stretch of C-Cl group (~960 cm-1)" peakShape="broad" model="i2.6" xMax="915" xMin="885"    />
<PeakData id="9" title="B1-asymm stretch of C-Cl group (~765 cm-1)" peakShape="broad" model="i2.7" xMax="675" xMin="645"    />
<PeakData id="10" title="B2-asymm bend of C-Cl group (~615 cm-1)" peakShape="broad" model="i2.4" xMax="570" xMin="540"    />
<PeakData id="11" title="Inactive A2- Cl-C=C-Cl torsion (~510 cm-1)" peakShape="broad" model="i2.5" xMax="470" xMin="440"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="i2.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 1.084966E-06
##FIRSTX= 3.377665E+03
##FIRSTY= 1.382219E-02
##LASTX= 1.261875E+02
##NPOINTS= 2000
##MINY= 0
##MAXY= 1.084966
##XYDATA= (X++(Y..Y))
3377.665A2740J86J91J96J99K05K09K14K19K24K30K35K41K47K53K60A6315
3350.0137A6588K80K87K95L03L11L20L28L37L46L57L66L78L88L99M12B2118
3322.3623B2555M50M64M79M94N09N27N43N62N80O01O21O43O65O90P14C1838
3294.711C2607P97Q28Q61Q94R30R68J007J050J094J141J191J244J301D7272
3270.3125D8696J491J562J640J721J808J902K003K109K225K349K482K626G5395
3247.5408G8344L130L326L539L771M024M298M598M927N286N680O114O591A40744
3224.769A48441Q339R050R836J0711J1680J2757J3954J5282J6753J8382B95361
3205.2505C17504K4285K6590K9038L1586L4159L6649L8898M0695M1774F62999
3187.3584G03510L7549L2744K6091J7823Q429j400j0892j9331k6193l1198G02815
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##END=$$ End of RAMAN of 1,1-DCE
##END= $$ end of file