##TITLE= 1,2-dichloroethylene
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 4
##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="B1-asymm stretch of C-H group (~3088 cm-1)" peakShape="broad" model="C1.13" xMax="3120" xMin="3080"    />
<PeakData id="2" title="A1-symm stretch of C-H group (~3080 cm-1)" peakShape="broad" model="C1.14" xMax="3100" xMin="3060"    />
<PeakData id="3" title="A1- C=C stretch (~1590 cm-1)" peakShape="broad" model="C1.12" xMax="1600" xMin="1555"    />
<PeakData id="4" title="B1-asymm C-H bend (~1300 cm-1)" peakShape="broad" model="C1.11" xMax="1320" xMin="1240"    />
<PeakData id="5" title="A1- C-H scissors (~1180 cm-1)" peakShape="broad" model="C1.10" xMax="1210" xMin="1160"    />
<PeakData id="6" title="Inactive A2- C-H rocking (~875 cm-1)" peakShape="broad" model="C1.8" xMax="900" xMin="860"    />
<PeakData id="7" title="B1-asymm stretch of C-Cl group (~850 cm-1)" peakShape="broad" model="C1.7" xMax="870" xMin="830"    />
<PeakData id="8" title="A1-symm stretch of C-Cl group (~715 cm-1)" peakShape="broad" model="C1.6" xMax="735" xMin="695"    />
<PeakData id="9" title="B2-asym C-H flap (~697 cm-1)" peakShape="broad" model="C1.9" xMax="720" xMin="670"    />
<PeakData id="10" title="B2-asymm bend of C-Cl group (~571 cm-1)" peakShape="broad" model="C1.5" xMax="590" xMin="550"    />
<PeakData id="11" title="Inactive A2- Cl-C=C-Cl torsion (~406 cm-1)" peakShape="broad" model="C1.4" xMax="420" xMin="380"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="C1.3" xMax="190" xMin="150"    />
</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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1602.0G09147P4998Q1688O8882N4099M3307L5179K7877J9964J2769A135248
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1902.0A148700k16M68O83k16k52K52k52K52k52k15%M67%k52k15K15A148700
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
3070.0I10939o0790k2984R963q129J5143o007K2950J00787R1004M9639A120608
3118.0A129276M821M172J835J618J619k16k52M68P19M68O83R35TO84A148017
3182.0A146146%R35%O84R35K52%TK15K52m67J151R35j403j618K15A148484
3254.0A147765M67R35m67j151m68R36R35M67m67r35O83k16J403M68A149167
3318.0A149419k52r35k15R35%TK15m67r35P19%Tm67r36J619P19j187A147297
3394.0A146614J151P19%M68K15j150M67m67j188R36J187p20j618M67A146146
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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="B1-asymm stretch of C-H group (~3088 cm-1)" peakShape="broad" model="C2.13" xMax="3120" xMin="3080"    />
<PeakData id="2" title="A1-symm stretch of C-H group (~3080 cm-1)" peakShape="broad" model="C2.14" xMax="3100" xMin="3060"    />
<PeakData id="3" title="A1- C=C stretch (~1590 cm-1)" peakShape="broad" model="C2.12" xMax="1600" xMin="1555"    />
<PeakData id="4" title="B1-asymm C-H bend (~1300 cm-1)" peakShape="broad" model="C2.11" xMax="1320" xMin="1240"    />
<PeakData id="5" title="A1- C-H scissors (~1180 cm-1)" peakShape="broad" model="C2.10" xMax="1210" xMin="1160"    />
<PeakData id="6" title="A2- C-H rocking (~875 cm-1)" peakShape="broad" model="C2.8" xMax="900" xMin="860"    />
<PeakData id="7" title="B1-asymm stretch of C-Cl group (~850 cm-1)" peakShape="broad" model="C2.7" xMax="870" xMin="830"    />
<PeakData id="8" title="A1-symm stretch of C-Cl group (~715 cm-1)" peakShape="broad" model="C2.6" xMax="735" xMin="695"    />
<PeakData id="9" title="B2-asym C-H flap (~697 cm-1)" peakShape="broad" model="C2.9" xMax="720" xMin="670"    />
<PeakData id="10" title="B2-asymm bend of C-Cl group (~571 cm-1)" peakShape="broad" model="C2.5" xMax="590" xMin="550"    />
<PeakData id="11" title="A2- Cl-C=C-Cl torsion (~406 cm-1)" peakShape="broad" model="C2.4" xMax="420" xMin="380"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="C2.3" xMax="190" xMin="150"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR=1.0000000000
##YFACTOR=0.0025460010
##FIRSTX=68.91406250
##LASTX=3365.00000000
##FIRSTY=61.04759979
##DELTAX=12.82523727
##NPOINTS=258
##XYDATA=(X++(Y..Y))
68.9B3978n329m594m132k420n14K3665j7436q113k020q85k88j91%j05k60k20r6J02
299.8A142N55K101k84q40r81J214M855m747j493k61r6j88j91%M7O36J21k17J843J54
556.3C370j693n88j09P4Q8K17L93L97M9K9802j7030j1751j473m37q7r0r7J15N07j25
812.8A532j85%P0J10m52k50R8N0%n4r7l6%Wl5q7j7J96J01q7l6J95M81L264J396l948
1184.7B209r06l30%J31L31R95j137l82j25%Un8r7K5Q8rr7l9%O4R7m5r7N0Q8J75K19
1543.8A150L34J8469j6215k436m30j56q7L3R7M99J053p94o34j73j11%S8M2Q8K3r7n6
2031.2E99%X7J9Q7P2r6o8R7P6%K8R7K07L92J539J5845j2797l634j132r7JL30O32p91
3172.6A406n35k25R7pq7n0%O8R7Uo0q7J29K20
3365A160
##END=$$ End of the data block
##TITLE= trans-1,2-dichloroethene (E)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ 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="1600" xMin="1545"    />
<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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2106.0I89154N754M554J771%j26R5J90L16L79J58j27j57j27r5l1O3A001865
2178.0A001992J26L2O3K22K84K22L1r4j59o3J26K22J27r6k84j58J58A003035
2254.0A003225j58l79m43k21l2j90o64j297j833k087k150k309k498I86845
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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=0.0033493126
##FIRSTX=77.97656250
##FIRSTY=107.17800140
##LASTX=3388.00000000
##DELTAX=11.18251133
##NPOINTS=297
##XYDATA=(X++(Y..Y))
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301.6A622M72J2493O582p936j0199j100l75k37m5J42N0j58j59Tj00%To5p0P7J42pj59
558.8H11m1O4N3p0p1Tp0J00J92J35p9l8R1J18J42N79J336r65o28l83%J21O47J2009
827.2A3982l23j0909j538l94q2%k4p0o2%XK0Q0N6%VO3P0j9o4n0%WK1O4TJ47J60J2523
1252.1A3715K99j0841j539l94l14k37p5O4N8%qo3o4K6P1Np0n3%VN9P1J60K14N32J6281
1565.2A7897j2922m049J42J40R1n2l61j50%L94P00q73j95j41m1%WOP1Tj16j41M7J42
1867.2F60J1j41r1O4TJ3%n9p0J2O4N3%j3o4o3L7P0np1m7%TO2P0K4%j5p1p0O4O3K9%
2247.4E80k4p1o1%TM8P0Qo4o2%VM2P1M3%To0o3l3%S8N2O4J3p0n9%VJ8P1O3q0o7O4TO8
2884.8F25P1J3o4o3O7P1l8p0PP1R6J42J88M60J256J6515j1133o256n47j41O6K40K50
3142A826p2o27k34%m7p1l9%VJ26J60r0j41n5%K6O4TJ55J60
3388A205
##END=$$ End of the data block
##END= $$ end of file