##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=
<ModelData id="cDCE" type="MOL">
cis-1,2-dichloroethylene (Z)
__Jmol-14_02171521233D 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   0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000  -1.25420   1.89597 H   0  0  0  0  0  0
   0.00000   1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000   1.25420   1.89597 H   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="C1" type="XYZVIB" baseModel="cDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.9764D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827490213 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.34044
Cl      1.41224      0.00000      2.32626
H      -0.93457      0.00000      1.92442
Cl      1.41224      0.00000     -0.98582
H      -0.93457      0.00000     -0.58398
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.9764D-08;-V/T=2.0006;Energy=-995.8275;Range=M.O.s;E(RHF)=-995.827490213 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.67022      0.96140
C       0.00000     -0.67022      0.96140
Cl      0.00000     -1.65604     -0.45085
H       0.00000     -1.25420      1.89597
Cl      0.00000      1.65604     -0.45085
H       0.00000      1.25420      1.89597
6
Model[3]: IRIntensity=0.4101 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=27.0583 AMU;ForceConstant=0.5615 mDyne/A;FreqValue=187.6781;Frequency=187.6781 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.01000      0.28000
C       0.00000     -0.67022      0.96140      0.00000      0.01000      0.28000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.59000     -0.10000
H       0.00000     -1.25420      1.89597      0.00000     -0.20001      0.15001
Cl      0.00000      1.65604     -0.45085      0.00000     -0.59000     -0.10000
H       0.00000      1.25420      1.89597      0.00000      0.20001      0.15001
6
Model[4]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0875 AMU;ForceConstant=0.6230 mDyne/A;FreqValue=508.6316;Frequency=508.6316 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.36001      0.00000      0.00000
C       0.00000     -0.67022      0.96140     -0.36001      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085      0.06000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.61000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085     -0.06000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.61000      0.00000      0.00000
6
Model[5]: IRIntensity=10.3585 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.1362 AMU;ForceConstant=2.0412 mDyne/A;FreqValue=615.7893;Frequency=615.7893 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.45000      0.20001
C       0.00000     -0.67022      0.96140      0.00000      0.45000     -0.20001
Cl      0.00000     -1.65604     -0.45085      0.00000     -0.17000     -0.12000
H       0.00000     -1.25420      1.89597      0.00000      0.40000     -0.24000
Cl      0.00000      1.65604     -0.45085      0.00000     -0.17000      0.12000
H       0.00000      1.25420      1.89597      0.00000      0.40000      0.24000
6
Model[6]: IRIntensity=28.3460 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.1109 AMU;ForceConstant=3.1990 mDyne/A;FreqValue=771.9739;Frequency=771.9739 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.07000      0.48000
C       0.00000     -0.67022      0.96140      0.00000     -0.07000      0.48000
Cl      0.00000     -1.65604     -0.45085      0.00000     -0.11000     -0.17000
H       0.00000     -1.25420      1.89597      0.00000     -0.33001      0.34000
Cl      0.00000      1.65604     -0.45085      0.00000      0.11000     -0.17000
H       0.00000      1.25420      1.89597      0.00000      0.33001      0.34000
6
Model[7]: IRIntensity=89.5375 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.6319 AMU;ForceConstant=2.4956 mDyne/A;FreqValue=956.2813;Frequency=956.2813 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.06000      0.36001
C       0.00000     -0.67022      0.96140      0.00000     -0.06000     -0.36001
Cl      0.00000     -1.65604     -0.45085      0.00000      0.03000      0.09000
H       0.00000     -1.25420      1.89597      0.00000     -0.30001     -0.52000
Cl      0.00000      1.65604     -0.45085      0.00000      0.03000     -0.09000
H       0.00000      1.25420      1.89597      0.00000     -0.30001      0.52000
6
Model[8]: IRIntensity=61.4963 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2299 AMU;ForceConstant=0.6661 mDyne/A;FreqValue=958.7349;Frequency=958.7349 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.10000      0.00000      0.00000
C       0.00000     -0.67022      0.96140      0.10000      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085     -0.01000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.70000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085     -0.01000      0.00000      0.00000
H       0.00000      1.25420      1.89597     -0.70000      0.00000      0.00000
6
Model[9]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2297 AMU;ForceConstant=0.9509 mDyne/A;FreqValue=1145.6135;Frequency=1145.6135 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140     -0.10000      0.00000      0.00000
C       0.00000     -0.67022      0.96140      0.10000      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.70000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.70000      0.00000      0.00000
6
Model[10]: IRIntensity=0.2406 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1165 AMU;ForceConstant=1.2298 mDyne/A;FreqValue=1367.2548;Frequency=1367.2548 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.07000      0.01000
C       0.00000     -0.67022      0.96140      0.00000      0.07000      0.01000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000     -0.01000
H       0.00000     -1.25420      1.89597      0.00000      0.61000      0.35000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000     -0.01000
H       0.00000      1.25420      1.89597      0.00000     -0.61000      0.35000
6
Model[11]: IRIntensity=29.7008 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2161 AMU;ForceConstant=1.6354 mDyne/A;FreqValue=1510.7919;Frequency=1510.7919 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.06000     -0.08000
C       0.00000     -0.67022      0.96140      0.00000      0.06000      0.08000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000     -0.61000     -0.35000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.61000      0.35000
6
Model[12]: IRIntensity=32.4323 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=5.0880 AMU;ForceConstant=9.0352 mDyne/A;FreqValue=1736.0748;Frequency=1736.0748 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.43000     -0.06000
C       0.00000     -0.67022      0.96140      0.00000     -0.43000     -0.06000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.01000      0.01000
H       0.00000     -1.25420      1.89597      0.00000      0.29000      0.48000
Cl      0.00000      1.65604     -0.45085      0.00000     -0.01000      0.01000
H       0.00000      1.25420      1.89597      0.00000     -0.29000      0.48000
6
Model[13]: IRIntensity=11.5546 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0869 AMU;ForceConstant=6.2829 mDyne/A;FreqValue=3132.2904;Frequency=3132.2904 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.03000      0.05000
C       0.00000     -0.67022      0.96140      0.00000      0.03000     -0.05000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000     -0.37000      0.60001
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.37000     -0.60001
6
Model[14]: IRIntensity=4.5509 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1026 AMU;ForceConstant=6.4650 mDyne/A;FreqValue=3154.6217;Frequency=3154.6217 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.04000      0.05000
C       0.00000     -0.67022      0.96140      0.00000     -0.04000      0.05000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000      0.38000     -0.59000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.38000     -0.59000
</ModelData>
</Models>
##$PEAKS=
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<PeakData id="1" title="1 (~3160 cm-1)" peakShape="broad" model="C1.14" xMax="3175" xMin="3145"    />
<PeakData id="2" title="2 (~3130 cm-1)" peakShape="broad" model="C1.13" xMax="3145" xMin="3115"    />
<PeakData id="3" title="3 (~1740 cm-1)" peakShape="broad" model="C1.12" xMax="1760" xMin="1720"    />
<PeakData id="4" title="4 (~1510 cm-1)" peakShape="broad" model="C1.11" xMax="1540" xMin="1515"    />
<PeakData id="5" title="5 (~1370 cm-1)" peakShape="broad" model="C1.10" xMax="1370" xMin="1340"    />
<PeakData id="7" title="7 (~960 cm-1)" peakShape="broad" model="C1.8" xMax="1050" xMin="955"    />
<PeakData id="8" title="8 (~960 cm-1)" peakShape="broad" model="C1.7" xMax="955" xMin="880"    />
<PeakData id="9" title="9 (~765 cm-1)" peakShape="broad" model="C1.6" xMax="800" xMin="740"    />
<PeakData id="10" title="10 (~615 cm-1)" peakShape="broad" model="C1.5" xMax="635" xMin="605"    />
<PeakData id="12" title="12 (~173 cm-1)" peakShape="broad" model="C1.3" xMax="205" xMin="165"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 8.849600E-07
##FIRSTX= 3.991084E+03
##FIRSTY= 9.009000E-01
##LASTX= 4.125230E+02
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474.82904A017492K159K158K169M407N029N040O497P481N898P12n20n19A056262
436.90402A046996j6012k1673j5526j2577l5606j7244j6644H95781
412.523H83791  $$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)
__Jmol-14_02171521233D 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   0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000  -1.25420   1.89597 H   0  0  0  0  0  0
   0.00000   1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000   1.25420   1.89597 H   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="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="C2.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (~3160 cm-1)" peakShape="broad" model="C2.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (~1740 cm-1)" peakShape="broad" model="C2.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (~1510 cm-1)" peakShape="broad" model="C2.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (~1510 cm-1)" peakShape="broad" model="C2.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (~1360 cm-1)" peakShape="broad" model="C2.10" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (~960 cm-1)" peakShape="broad" model="C2.9" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (~960 cm-1)" peakShape="broad" model="C2.6" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (~765 cm-1)" peakShape="broad" model="C2.7" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (~615 cm-1)" peakShape="broad" model="C2.4" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (~510 cm-1)" peakShape="broad" model="C2.5" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (~173 cm-1)" peakShape="broad" model="C2.3" 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
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566.0I96047P91K84J423K309P58j771j928N38K782K308K22r81r48A001392
626.0A001834J233J044J26m74q22p60J59O01n70j833j708j012m74I96996
686.0I95605k087j59K688TQ53r4p27j138J26J802J423n05m270j0657I70181
750.0I56583o861J89M206M174L510N471N312j138j0783l0136p8769F90583
802.0D52821k29130j34486n2619j7487o071j138O640L8263J75025F32810
846.0H65293p4944r0975m0571k9060j9004m870j0119j8941j1795E50373
890.0E05849n7803k2989K9788N2270K5329n123j360J5621K3147K6910F25917
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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
335.2B1158l964Tn099n098n49n50j91Tj19j20k3k4P1P2L6Tq4Tq3q4p1p2o0n9%Vk4Tl6
508.5H00l6L6TP1P2%Tq3q4k4TL6TK4Tl6Wl5l6TO0N9R6R5O0Tl6Tk4TM8TO0N9P2TK86
732.1A552K87O68O69m77m78l22l23j91T%TP2P1L23L22N994Tj55Tn457Tp64Tk03Tl6
877.5G76l6%Tj2Tl5l6U%S2J2TL6TL5L6%ZK4TL6T%Tl6Tk4T%S0J2TK4TL6TP1P2Q3Q4O257
1246.5G451O256J56J55n421Tp76Tj91Tj55j56j19Tl6TK4TL5L6%Tj2Tk3k4l6TJ2TL6
1414.3F57L6%Tk4Tl6T%ZL6UL5P2TJ07J08K74K75Q131Q132o460Tk018TP2TP1P2L6Tk4
1626.7A266k4j79Tp2T%TJ91TL59L58m42Tr5r6p1p2k4T%S0J2TL6TK4K3m7m8p2p1K3K4
1856E25P2T%Tp2Tm7m8L6L5L6T%Vk4Tl5l6%TL6L5K4T%Vl6Tl5l6K4TL5L6%Tl6l5k4T%
2107.6D30%UK4TL5L6J2T%Vl6Tl5l6K4TL5L6J2T%Tj2Tl6l5k4T%VK4TL5L6%Tl6l5k4T%
2364.8D30%YK4TK3K4U%Vk4Tl5l6j2T%U6K4TL5L6%Tl6l5k4T%ZJ2TK4K3L6Tl6Tl5l6L6
2856.8D66L5K4TL6VJ1J2l5l6UL6UL5j2j1l6T%TL6TM7M8P2P1R6R5K27TO33TQ251Q250
3063.7A9343n564Tl128l129k74k75p2p1L5L6J20J19J20J19l6Tl10l11j19T%Tk4Tl6
3203.5H00l6j2T%ZO0TQ3Q4m8Tp1p2k4T%TJ2TL6TK4TQ3Q4P1P2
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
##XYDATA= (X++(Y..Y))
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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))
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126.1875F40  $$checkpoint
##END=$$ End of RAMAN of 1,1-DCE
##END= $$ end of file