##TITLE= 1,2-dichloroethylene
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 6
##TITLE= cis-1,2-dichloroethylene (Z)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:31:56.0440 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="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=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-symm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C1.14" xMax="3175" xMin="3145"    />
<PeakData id="2" title="B2-asymm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C1.13" xMax="3145" xMin="3115"    />
<PeakData id="3" title="A1- C=C stretch (~1740 cm-1)" peakShape="broad" model="C1.12" xMax="1760" xMin="1720"    />
<PeakData id="4" title="B2-asymm C-H bend (~1510 cm-1)" peakShape="broad" model="C1.11" xMax="1540" xMin="1515"    />
<PeakData id="5" title="A1- C-H scissors (~1510 cm-1)" peakShape="broad" model="C1.10" xMax="1370" xMin="1340"    />
<PeakData id="6" title="Inactive A2-symm C-H rocking (~1360 cm-1)" peakShape="broad" model="C1.9" xMax="1160" xMin="1130"    />
<PeakData id="7" title="B1-asym C-H flap (~960 cm-1)" peakShape="broad" model="C1.8" xMax="975" xMin="960"    />
<PeakData id="8" title="B2-symm stretch of C-Cl group (~960 cm-1)" peakShape="broad" model="C1.7" xMax="795" xMin="755"    />
<PeakData id="9" title="A1-asymm stretch of C-Cl group (~765 cm-1)" peakShape="broad" model="C1.6" xMax="720" xMin="670"    />
<PeakData id="10" title="B2-asymm bend of C-Cl group (~615 cm-1)" peakShape="broad" model="C1.5" xMax="635" xMin="605"    />
<PeakData id="11" title="Inactive A2- Cl-C=C-Cl torsion (~510 cm-1)" peakShape="broad" model="C1.4" xMax="520" xMin="480"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="C1.3" xMax="205" xMin="165"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.352938E+03
##FIRSTY= 9.915151E-01
##LASTX= -1.232190E+01
##NPOINTS= 2000
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
3352.9382I91614j34j37j41j44j47j51j55j59j62j67j72j75j80j85j90I89020
3324.319I88820k06k11k17k24k29k36k44k50k57k65k73k81k90k99l08I84712
3295.7002I84384l39l49l62l73l85l99m13m27m42m57m75m91n10n28n49I77316
3267.081I76724o15o39o65o93p21p51p83q17q52q90r31r73j018j066I64194
3240.1455I63023j228j290j356j425j501j580j667j758j857j963k078I43120
3218.2605I40786k476k632k799k981l178l393l625l879m156m457m787H97277
3196.3752H91736n971o443o959p522q137q807r535j0321j1167j2066j3015G77794
3174.4902G62796j5986j6921j7756j8430j8878j9035j8852j8308j7424E84933
3155.972E69953j3695j2578j1749j1267j1106j1164j1272j1227j0816D55220
3137.4539D46991n879k848P35M672Q722J2631J6172J9163K1495K3122E69046
3117.2522E93450K4224K3638K2751K1662K0447J9172J7884J6619J5399G89488
3098.734H02643J2142J1203J0338R544Q814Q147P538O979O470O004N579I00590
3076.8489I05422M505M206L930L677L445L230L032K850K681K525K381I44130
3054.9636I46252K006J899J798J705J617J536J459J389J321J258J200I64584
3033.0786I65676J043R97R54R13Q73Q38Q02P70P39P09O82O55O30O06N84I78033
3004.4595I78574N22N03M86M68M53M37M22M08L95L82L69L58L46L35L25I85099
2975.8406I85404K96K88K79K71K63K55K48K41K35K28K22K15K10K05J98I89252
2947.2214I89441J84J79J74J70J66J62J58J54J50J47J43J40J36J34J30I91895
2918.6025I92020J22J18J17J13J12J08J07J04J02J00R8R5R4R2R0Q8Q6I93851
2886.6165I93934Q1Q0P8P6P5P4P2P1P0O8O7O6O5O3O2TO0N9N8N7N6N5N4I95516
2844.5298I95568N1TM9TM8M7TM5TM4TM3M2M1TM0TL8L9L7L8L6UL5L4TL3I96764
2794.0256I96797L2L1UL0TK9UK8TK7UK6TK5K6K4K5K4UP07J7J8J6J7J6I98238
2741.838I98254J5J6J5J6J5J4J755%U52m926m1m2m3Tm4Tm5Tm6m7Tm8I94590
2112.2195I94541n0Tn1n2n3Tn4n5n6Tn7n8n9To1To2o3o4o5o6o7o8o9p0I92991
2066.7659I92919p3p4p5p7p8p9q0q2Tq4q6q7q8r0r1r2r5Tr8r9j01j02I90907
2026.3624I90801j08j10j11j14j15j18j20j22j24j26j29j31j33j36j39I88824
1997.7434I88680j47j49j53j55j59j61j65j68j72j75j79j82j86j90j94I85947
1969.1244I85745k07k11k16k20k25k31k35k41k46k52k58k64k70k76k83I81820
1940.5054I81523l04l11l19l27l36l43l53l62l71l81l91m02m12m24m35I75605
1911.8864I75146m870n21n35n50n66n81n98o16o33o52o71o91p13p34p57I60677
1883.2673I59871q31q58q87r16r46r79j012j048j084j122j163j206j249I45273
1858.0153I43928j397j450j508j568j631j697j767j842j919k002k090I22875
1836.1301I20595k383k494k610k734k866l006l156l314l483l664l857H82964
1814.245H78681m520m772n043n334n646n980o341o728p145p594q077H02903
1792.3599G93744r764j0416j1117j1872j2684j3555j4489j5487j6550F60132
1773.8417F41265k0114k1409k2738k4104k5418k6710k7912k8975k9832C83641
1755.3235C53001l0438k9741k8500k6695k4346k1511j8278j4760j1063A40393
1736.8053A36937L70M193Q001J1763J5413J8861K1993K4707K6915K8572C27391
1716.6036C57618L0304K9971K9301K8374K7257K6014K4693K3339K1981F19497
1698.0854F38844J8102J6914J5791J4731J3737J2807J1938J1130J0375G74044
1679.5673G83066Q416P852P327O838O383N959N563N193M846M523M218H54117
1657.6821H57781L411L171K946K731K527K334K150J972J804J640J484H85284
1635.797H86469J043R04P68O35N03L73K44J17j2j39k68l98n30o63p99H87308
1607.178H86227j229j381j538j701j872k049k236k430k637k852l082H59897
1585.2928H56316l854m144m454m785n140n518n925o361o830p334p877G85633
1563.4077G76542r769j0499j1286j2131j3040j4013j5054j6164j7340F38665
1544.8895F18785k1225k2604k3991k5356k6662k7855k8877k9654l0109C52293
1526.3713C22568k8745k7181k5027k2321j9137j5575j1744p747l658M66A66489
1506.1697A75163J2657J6461J9976K3096K5722K7785K9259L0152L0510D21178
1487.6515D51074K9085K8044K6842K5539K4181K2808K1449K0123J8847F85622
1469.1333G02098J5391J4374J3423J2537J1713J0949J0239R581Q972Q407H25568
1448.9316H32966O949O531O144N784N449N137M848M577M325M088L868H94327
1427.0465H97794L285L113K952K799K655K517K388K263K145K031J921I27679
1405.1614I29392J612J514J418J321J226J130J034R38Q41P44O47N53M64I43217
1379.9093I43532K67K42K52K98L84N06O58Q25R93J144J268J356p474j1464I33986
1352.9738I35151J114J054R90R24Q58P94P35O78O26N76N157M53M14L79I50249
1326.0382I50564K86K60K34K11J89J67J48J29J11R4P8O2M6L2J8Mrk2l5I52520
1290.6853I52460p1q3r4j05j17j28j38j49j60j71j81j91k02k12k23k33I49758
1260.3828I49504k64k75k86k96l06l18l28l39l50l61l72l83l95m07m18I43976
1231.7638I43534m54m66m80m91n05n18n31n45n59n73n87o02o17o32o47I34663
1203.1448I33983o96p13p31p48p66p85q04q23q43q64q84r06r27r51r73I20572
1174.5258I19551j046n022j127j154j182j210j241j271j302j335j367I00892
1152.6406H99454j473j511j549j589j630j672j716j761j807j855j904H79031
1130.7555H77023k063k120k178k238k301k365k432k502k573k647k725H48074
1108.8704H48979l019l106l200l294l395l498l605l716l833l953m078H06073
1086.9852H01729m485m633m785m945n111n283n463n651n847o050o262G36730
1065.1001G30016o955p205p467p738q023q318q626q946r280r627r987F27481
1043.215F16730j1154j1572j2004j2450j2910j3382j3868j4364j4870D84772
1024.6968D68870j6424j6944j7458j7962j9051j8887j9318j9706k0041B82765
1006.1785B62256k0611k0608k0482k0219j9804j9225j8471j7541j6436G3694
987.66034E9944j2223j0621q998p409n909m551l376k405j643j078o79F38
965.7752C94j42q0m4k1pPK2M4Q1J42K46M16O82J079J644K401L364M527B0621
932.1058B7962Q901J0486J2045J3527J4890J6108J7159J8034J8731J9255A96713
911.9041B16538J9898J9850J9696J9453J9133J8749J8313J7838J7328D03592
893.3859D19839J5685J5118J4549J3979J3415J2855J2303J1760J1226E51431
874.86774E61619R686R192Q710Q236P772P316O868O425N990N559N132F47212
852.9826F51495L861L437L010K579K143J699J245P82L04j90p00j231F66648
829.414F64282k975l618m295n012n772o580p437q349r319j0347j1440E76546
807.5289E62739j5077j6397j7753j9129k0497k1825k3071k4177k5084C54015
789.0107C28020k5846k5204k4021k2282k0006j7246j4091j0634o972A58534
770.4925A59202M533Q363J2089J5624J8871K1723K4098K5937K7224K7973C73869
750.29083D01936K7551K6761K5770K4638K3420K2158K0886J9629J8405F28381
731.77264F44483J5036J4031J3085J2201J1372J0599R877R203Q574P986G63884
711.571G70806O439N986N557N154M772M408M062L731L411L105K806H22752
689.68585H24983J951J672J396J118Q38N53K63l6l46o67j005j358j734H25496
664.4338H22938l014l504m034m607n228n901o633p426q285r213j0211G43606
642.54865G31204j3576j4778j5976j7128j8170j9026j9600j9784j9461E55181
624.03046E38295j4506j1408p684l499R25N334R479J3144J6173J8483E84797
603.8288F05751K1251K1061K0496J9665J8659J7552J6403J5254J4135G83244
585.3106G95301J1116J0245R443Q708Q035P421O862O352N888N465N080H84644
563.4255H89052M115L847L601J1794J5568K874K697K534K383K245K116I44823
541.54034I46710J786J690J603J521J444J372J307J244J185J131J080I63104
519.6552I64091R44R03Q66Q31P97P65P35P06O80O54O30O06N85N65N44I75428
491.03616I75935M91M74M59M44M30M16M03L91L79L68L56L46L36L27L17I82180
462.41714I82480K91K84K75K69K61K55K48K41K36K29K24K19K13K07K03I86333
433.79813I86526J89J84J81J76J71J69J64J61J57J54J50J47J44J41J38I89087
405.1791I89219J29J27J24J21J20J16J14J12J10J08J05J03J01J00R7I91001
376.5601I91094R2R0Q8M330N0M8M7M6M5M3TM1M0L9L8L7L6L5L4L2TL1I96441
336.15677I96469K8K7K5TK4K2TK1J9TJ7TJ5J4J3J2J1RTPOMLJTklnorj0I96792
280.6022I96778j7j9k2k4k7l1l3l7m1m4m9n3n9o3p0p6q2r0r8j06j17I95494
241.88234I95355j51j65j80j98k17k37k61k87l17l48l84m25m70n19n75I91532
213.26332I90815p90q69r51j038j123j203j272j321j340j315j238j097I76369
189.69472I75747l05L6L74O82R38J132J259J324J339J313J259J187J106I88410
164.44264I89344Q52P74P03O36N77N23M74M31L91L56L25K96K71K49K28I96639
135.82362I96832J78J65J52J41J31J22J13J06R9R2Q6Q1P6P2O7O3O0N6I98745
102.15418I98795M8M5M2M1L8L7L5L3L1TK8TK6K5K4K3K2K1K0J9TJ7J8J6I99498
58.383915I99513J5J4TJ3J2J3J1J2J1J0J1J0RJ0RQRQUPTQOPOPOTNOTNI99815
-0.537597I99820NTMNMI99848
-12.3219I99852  $$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="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="C2" 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=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-symm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C2.14" xMax="3175" xMin="3145"    />
<PeakData id="2" title="B2-asymm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C2.13" xMax="3145" xMin="3115"    />
<PeakData id="3" title="A1- C=C stretch (~1740 cm-1)" peakShape="broad" model="C2.12" xMax="1760" xMin="1720"    />
<PeakData id="4" title="B2-asymm C-H bend (~1510 cm-1)" peakShape="broad" model="C2.11" xMax="1540" xMin="1515"    />
<PeakData id="5" title="A1- C-H scissors (~1510 cm-1)" peakShape="broad" model="C2.10" xMax="1370" xMin="1340"    />
<PeakData id="6" title="A2-symm C-H rocking (~1360 cm-1)" peakShape="broad" model="C2.9" xMax="1160" xMin="1130"    />
<PeakData id="7" title="B1-asym C-H flap (~960 cm-1)" peakShape="broad" model="C2.8" xMax="975" xMin="960"    />
<PeakData id="8" title="B2-symm stretch of C-Cl group (~960 cm-1)" peakShape="broad" model="C2.7" xMax="795" xMin="755"    />
<PeakData id="9" title="A1-asymm stretch of C-Cl group (~765 cm-1)" peakShape="broad" model="C2.6" xMax="720" xMin="670"    />
<PeakData id="10" title="B2-asymm bend of C-Cl group (~615 cm-1)" peakShape="broad" model="C2.5" xMax="635" xMin="605"    />
<PeakData id="11" title="A2- Cl-C=C-Cl torsion (~510 cm-1)" peakShape="broad" model="C2.4" xMax="520" xMin="480"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="C2.3" xMax="205" xMin="165"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 9.202128E-07
##FIRSTX= 3.352938E+03
##FIRSTY= 1.064559E-02
##LASTX= -1.232190E+01
##NPOINTS= 2000
##MINY= 0
##MAXY= 9.202128E-01
##XYDATA= (X++(Y..Y))
3352.9382A1569J91J97K02K06K12K18K23K29K35K42K48K55K61K70K76A5319
3324.319A5611L02L09L19L29L38L49L59L71L82L94M07M20M33M48M63B1712
3295.7002B2207N12N29N48N68N89O10O32O56O81P07P35P64P94Q26Q60C3114
3267.081C4047R73J016J060J107J158J210J267J326J391J458J530J607E0840
3243.5125E2617J872J972K080K195K321K454K598K754K922L104L301L513H7449
3219.9438I1447M272M572M899N257N649O081O555P078P654Q291Q997R779A81179
3196.3752A92792J2689J3885J5220J6708J8366K0209K2258K4524K7019C93414
3177.8572D26105L5828L9101M2411M5610M8487N0760N2075N2041N0265H89121
3159.3389I29563L2433K2898J2609K497o543j3833j9029k2146k3495k3587H68348
3139.1372H45972k2154k2685k4100k6310k9034l1878l4428l6349l7441E43941
3120.6191E06887l5790l4041l1981k9756k7488k5258k3124k1121j9266B41498
3102.1008B25484j4609j3338j2194j1161j0233r395q641p961p346o789A17531
3081.8992A11701n414n036m692m378m090l827l586l363l159k971k796F5752
3060.0142F3265k350k222k103j992j890j793j703j620j541j468j399j334D0577
3036.4456C9360j162j112j064j019r76r36q98q62q28p96p65p35p08o82B6160
3009.51B5527o10n88n68n49n29n12m94m79m62m48m33m20m06l94l81A7884
2980.8909A7525l49l38l28l18l10l00k92k85k76k68k62k54k48k41k35A2993
2952.272A2770k17k12k06k01j96j92j87j82j78j74j69j66j62j58j54I865
2923.6528I717j44j41j39j35j32j29j26j24j22j18j17j13j12j09j07j05G641
2893.3503G540r9r6r5r4r1r0q8q6q4Tq1q0p9p7p6p4p3p2p1o9o8o7o6o5E552
2849.58E489o1Tn9Tn7Tn5Tn4n3n2n1Tn0m9m8m7Tm6m5Tm4m3Tm2m1Tm0D053
2799.076D014l8Ul6l7l6l5Tl4Tl3Ul2Tl1Tl0Uk9Tk8Uk7k071rj0rj0rA042
2741.838A033rTqrqTr82%U52O24NONTOTNOYPOPOPZQPQXRQRTQRJ0RTJ0I49
2058.3484I59J0UJ1TJ0J2J1TJ2WJ3VJ4J3J4J5J4J5UJ6J5J7J6J7UJ8UJ9A489
1992.693A509K0TK1UK2K3K2K4UK5TK6K7UK9UL0L1L2TL3L4L5L6TL7L8B409
1937.1384B449M1M2M3M5TM7M8M9N0N2N4N5N6N8N9O6O3O5O7O9P1P3P5P8C900
1893.3682C982Q5Q8R1R4R7J00J04J07J11J15J19J23J27J33J37J43J48F057
1861.3822F217J66J73J80J87J95K04K12K21K32K41K53K64K77K90L03L19A0269
1831.0797A0621L69L89M10M32M56M81N08N38N70O04O40O81P24P71Q22A9892
1802.4607B0830J002J075J153J238J333J437J550J677J815J969K139K328D2084
1778.8921D4857L033L323L648M011M415M868N849N933O552P234P976Q777A20101
1755.3235A30604J1379J2208J2923J3437J3642J3417J2640J1217R110B46943
1736.8053B50072l62l823o974r594j1559j2842j3495j3620j3341j2777A39654
1716.6036A28466j0308r434q594p806p075o407n801n254m761m320l925E1211
1694.7185D7959k968k714k484k279k094j927j776j640j517j405j304j210B3514
1671.1499B2465r79r14q54q01p50p04o61o21n85n52n19m91m63m38m15A2326
1642.5309A1954l52l34l17l01k87k72k58k47k34k23k13k02j93j84j75G995
1613.9119G835j52j44j38j32j25j20j14j08j03r8r3q9q3q0p5p1o6o3n9E867
1578.559E816m8m4m0l7l3k9k6k2j9j5j1plJORJ5K0K4R2L7M3N0N7O5P3F056
1531.4218F147J00J09J19J27J34J38J39J37J29J16R8P7N5L1J1nj6k1k2G584
1496.0688G573lQK1L2M5N7P0Q3R4J07J18J31J43J56J67J81J94K08K22I844
1460.716A0096K69K86L05L24L44L67L90M16M42M72N03N37N74O13O56A7297
1432.0969A8050Q09Q70R36J009J089J176J274J380J499J629J775J936C5548
1408.5283C7864K540K789L067L378L724M111M540N015N538O107O722P372A00813
1384.9597A09532R354R903J0298J0455J0282R687Q595O979M874K391k86A89123
1363.0746A83765p367q875r794j0359j0455j0241r807r236q589p914p243G7286
1341.1895G1293n434m921m455m654l653l314l010k739k495k277k082j906B8605
1317.6208B7000j478j363j257j163j077r99r28q63q04p49p00o54o12n73A3242
1290.6853A2738m75m45m20l96l72l52l32l13k96k80k64k51k37k24k12G668
1262.0663G478j80j70j61j52j43j36j27j20j13j06r9r2q6q0p3o7o1n4E409
1228.3969E366l6l0k4j7j1mMJ0J9K6L5M4N4O4P4Q7J00J13J29J45J63J83F699
1187.9935F928K56K85L18L55L95M40M91N46O07Q66P50Q29R13R99J085A7230
1159.3745A8468J288J309J288J214J075Q70O03K88n2l88o96r50j142j266B0581
1132.439A9240j313j257j183j101j015r28q46p68o97o31n71n17m68m29G130
1105.5034F780l19k90k64k42k21k02j85j69j56j43j31j20j10j01r3q5C871
1075.2009C800o4n8n3m7m2l8l2k8k4j9j5j1pkJORJ4J8K3K7L2L7M1M8N2C727
1028.0637C792P2Q0Q7R5J04J14K11J37J49J64J78J96K13K34K57K82L09G014
996.0777G388M13M56N03N56O14O80P51Q29R13J001J094J185J272J347B0403
969.14215B1825J400Q46J176R58O72L36k6l86p13r85j189j322j390j401A8429
942.2066A7116j235j146j053r62q74p91p14o44n80n22m70m22l81l43F671
915.27106F393k50k25k02o8j62j44j29j14j01q9p7o6n6m7l7k9k1j2nLD572
878.2347D589K5L1L9M6N3O1O8P6Q4R3J01J10J19J30J40J50J63J76J88F646
842.8818F864K35K53K73K93L17L41L68L98M31M66N05N49N96O49P08P72A4863
812.5793A5788J015J115J227J351J490J645J816K007K216K444K689K951D0973
789.0107D4462L742L963M120M184M116L877L443K797J957R66j03j162G4234
765.4421G1305l532l923m123m160m075l900l672l412l142k873k616k372B7296
741.8735B5355j755j587j434j298j176j065r67q79p99p27o63o04n51A1347
716.6214A0888m19l83l49l18k89k62k38k14j93j72j52j34j15r8q1o5G358
686.3189G326j6%J7L4N1P0Q8J08J29J51J75K01K28K58K91L27L67M10A0672
652.6495A1183N70O35P06P87Q75R70J076J189J307J431J554J671J772B7571
627.3974B9446J847J743J550J263Q87M46l2n05r35j293j560j732j819B7473
602.1453B5683j708j601j481j355j229j109r94q87p55o98o15n39m69A1838
576.89325A1493k91k39j91j45j00n7j5K7O8J12J55J37K48L00L52M11M72A3278
544.9073A3893O95P85Q84R91J109J240J379J531J690J854K018K172K307C4952
519.6552C7396K404K265K007J622J122N31j07p39j314j793k152k385C6353
496.08658C3828k473k369k231k076j914j753j598j453j319j195j084r83A2488
472.51797A1677p37o73o13n61n14m72m33l99l69l40l15k92k71k52k35D982
443.89896D778j92j79j68j58j49j40j32j24j17j11j06r9r4r0q5q1p7p3B533
410.22952B467o4o0n8n5n3n1m8m6m5m2m1l9l8l6l4l3l2l1k9Tk7k6k5k14A290
366.45926A269k0j9j8Tj7j6j5Tj4j3Tj2Tj1j0TrTqpUonUlmlkjU%JTKTMI66
297.43692I71NOPQRTJ0J2TJ4J5J6J7J9K0K2K3K6K7K9L2L4L7L9M3M6M9A611
248.61623A669O2O8P4P9Q7R4J02J12J22J33J46J61J76J93K13K36K59K87D590
214.9468D856L88M28M72N17N65O12O57O96P23P35P22O81O04M90L41J67A3632
184.6443A3424l79n20o27o95p31p38p23o92o51o07n58n12m66m23l84D370
156.02528D055k86k59k35k14j94j78j62j48j36j25j14j06r8r0q3p8p2A410
124.039314A348n9n4n1m8m5m2l9l8l5j46l0k9k7k6k4k3k2k1k0j9j7Uj5D69
80.26905D55j4j3j2Tj1Uj0rVqUpVoVnonVmnmWlmTlVmklUklTkTA36
-12.3219A34  $$checkpoint
##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="tDCE" type="MOL">
trans-1,2-dichloroethylene (E)
__Jmol-14_02171520503D 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
  -0.36431   0.56175   0.00000 C   0  0  0  0  0  0
   0.36431  -0.56175   0.00000 C   0  0  0  0  0  0
  -0.36431  -2.12076   0.00000 Cl  0  0  0  0  0  0
   1.46636  -0.58339   0.00000 H   0  0  0  0  0  0
  -1.46636   0.58339   0.00000 H   0  0  0  0  0  0
   0.36431   2.12076   0.00000 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  2  4  1  0  0  0
  3  2  1  0  0  0
  5  1  1  0  0  0
M  END
</ModelData>
<ModelData id="T1" type="XYZVIB" baseModel="tDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.6909D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33908
Cl      1.45962      0.00000      2.25063
H      -0.91285      0.00000      1.95689
H       0.91285      0.00000     -0.61781
Cl     -1.45962      0.00000     -0.91155
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.6909D-08;-V/T=2.0006;Energy=-995.82794;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Standard
C      -0.36431      0.56175      0.00000
C       0.36431     -0.56175      0.00000
Cl     -0.36431     -2.12076      0.00000
H       1.46636     -0.58339      0.00000
H      -1.46636      0.58339      0.00000
Cl      0.36431      2.12076      0.00000
6
Model[3]: IRIntensity=0.9482 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=8.2119 AMU;ForceConstant=0.2553 mDyne/A;FreqValue=229.7041;Frequency=229.7041 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.48000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.48000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.18001
H       1.46636     -0.58339      0.00000      0.00000      0.00000      0.49001
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.49001
Cl      0.36431      2.12076      0.00000      0.00000      0.00000     -0.18001
6
Model[4]: IRIntensity=4.5756 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=6.7769 AMU;ForceConstant=0.2730 mDyne/A;FreqValue=261.4711;Frequency=261.4711 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.39000     -0.16000      0.00000
C       0.36431     -0.56175      0.00000      0.39000     -0.16000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.15001      0.07000      0.00000
H       1.46636     -0.58339      0.00000      0.39000     -0.37000      0.00000
H      -1.46636      0.58339      0.00000      0.39000     -0.37000      0.00000
Cl      0.36431      2.12076      0.00000     -0.15001      0.07000      0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=21.5344 AMU;ForceConstant=1.8876 mDyne/A;FreqValue=385.7165;Frequency=385.7165 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.17000     -0.17000      0.00000
C       0.36431     -0.56175      0.00000      0.17000      0.17000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.53000      0.00000
H       1.46636     -0.58339      0.00000      0.18001      0.36001      0.00000
H      -1.46636      0.58339      0.00000     -0.18001     -0.36001      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.53000      0.00000
6
Model[6]: IRIntensity=145.4250 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0780 AMU;ForceConstant=4.3937 mDyne/A;FreqValue=906.3509;Frequency=906.3509 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.21000      0.46001      0.00000
C       0.36431     -0.56175      0.00000      0.21000      0.46001      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.08000     -0.17000      0.00000
H       1.46636     -0.58339      0.00000      0.21000      0.40000      0.00000
H      -1.46636      0.58339      0.00000      0.21000      0.40000      0.00000
Cl      0.36431      2.12076      0.00000     -0.08000     -0.17000      0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.7852 AMU;ForceConstant=2.6377 mDyne/A;FreqValue=967.2547;Frequency=967.2547 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.33001      0.19000      0.00000
C       0.36431     -0.56175      0.00000     -0.33001     -0.19000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.06000      0.00000
H       1.46636     -0.58339      0.00000     -0.34000     -0.48000      0.00000
H      -1.46636      0.58339      0.00000      0.34000      0.48000      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.06000      0.00000
6
Model[8]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8463 AMU;ForceConstant=1.1155 mDyne/A;FreqValue=1012.6580;Frequency=1012.6580 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000     -0.19000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.19000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.01000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.68000
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.68000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.01000
6
Model[9]: IRIntensity=71.3035 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0871 AMU;ForceConstant=0.8649 mDyne/A;FreqValue=1162.0574;Frequency=1162.0574 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.06000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.06000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.70000
H      -1.46636      0.58339      0.00000      0.00000      0.00000     -0.70000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=25.0309 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1050 AMU;ForceConstant=1.3205 mDyne/A;FreqValue=1424.1223;Frequency=1424.1223 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.02000     -0.06000      0.00000
C       0.36431     -0.56175      0.00000      0.02000     -0.06000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.04000      0.70000      0.00000
H      -1.46636      0.58339      0.00000      0.04000      0.70000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3166 AMU;ForceConstant=1.6333 mDyne/A;FreqValue=1451.0326;Frequency=1451.0326 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.11000      0.05000      0.00000
C       0.36431     -0.56175      0.00000      0.11000     -0.05000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.11000     -0.69000      0.00000
H      -1.46636      0.58339      0.00000     -0.11000      0.69000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0894 AMU;ForceConstant=7.3480 mDyne/A;FreqValue=1746.3394;Frequency=1746.3394 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.12000      0.35000      0.00000
C       0.36431     -0.56175      0.00000      0.12000     -0.35000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.01000      0.00000
H       1.46636     -0.58339      0.00000      0.22000      0.56000      0.00000
H      -1.46636      0.58339      0.00000     -0.22000     -0.56000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000     -0.01000      0.00000
6
Model[13]: IRIntensity=16.1874 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0862 AMU;ForceConstant=6.3251 mDyne/A;FreqValue=3143.7315;Frequency=3143.7315 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.06000      0.00000      0.00000
C       0.36431     -0.56175      0.00000      0.06000      0.00000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000     -0.70000      0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1058 AMU;ForceConstant=6.4534 mDyne/A;FreqValue=3147.1884;Frequency=3147.1884 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.07000     -0.01000      0.00000
C       0.36431     -0.56175      0.00000     -0.07000      0.01000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.70000     -0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Inactive Ag-symm stretch of CH group (~3140 cm-1)" peakShape="broad" model="T1.14" xMax="3180" xMin="3150"    />
<PeakData id="2" title="Bu- asymm stretch of CH group (~3150 cm-1)" peakShape="broad" model="T1.13" xMax="3150" xMin="3120"    />
<PeakData id="3" title="Inactive Ag- C=C stretch (~1576 cm-1)" peakShape="broad" model="T1.12" xMax="1760" xMin="1730"    />
<PeakData id="4" title="Inactive Ag- H-C-H scissors (~1272 cm-1)" peakShape="broad" model="T1.11" xMax="1465" xMin="1435"    />
<PeakData id="5" title="Bu- C-H scissors (~1205 cm-1)" peakShape="broad" model="T1.10" xMax="1435" xMin="1405"    />
<PeakData id="6" title="Au- C-H wagging (~900 cm-1)" peakShape="broad" model="T1.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="Inactive Bg- wag of CH group (~750 cm-1)" peakShape="broad" model="T1.8" xMax="1030" xMin="1000"    />
<PeakData id="8" title="Inactive Ag-symm stretch of CCl group (~845 cm-1)" peakShape="broad" model="T1.7" xMax="980" xMin="950"    />
<PeakData id="9" title="Bu- asymm stretch of CCl group (~830 cm-1)" peakShape="broad" model="T1.6" xMax="925" xMin="895"    />
<PeakData id="10" title="Inactive Ag-symm bend of CCl group (~350 cm-1)" peakShape="broad" model="T1.5" xMax="400" xMin="370"    />
<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="245" xMin="215"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.347189E+03
##FIRSTY= 9.902938E-01
##LASTX= 2.970410E+01
##NPOINTS= 2001
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
3347.1885I90393j58j61j66j69j74j78j83j88j92j97k03k08k13k19k25I87327
3318.9897I87089k44k51k59k66k74k81k90k99l08l17l27l37l48l58l71I82177
3290.7913I81783m08m22m35m51m66m82m99n18n36n55n76n98o20o44o69I73209
3262.5925I72486p52p82q15q49q85r23r64j005j051j098j149j203j259I58431
3237.7114I57047j453j526j603j686j775j869j971k080k195k321k455I33515
3216.1477I30760k921l102l297l507l735l981m249m540m854n198n570H79830
3194.5842H73412o901p427q000q625r308j0051j0858j1737j2687j3714G59287
3174.6792G43293j7242j8551j9904k1277k2635k3933k5108k6085k6770E14723
3156.433D87862k6054k4564k2337j9369j5709j1454o754j783L257Q168C84018
3136.528D00866K0315K3067K5075K6359K6978K7026K6605K5824K4780F50458
3118.282F72699K0874J9504J8162J6869J5642J4485J3405J2401J1472H26128
3100.036H35954R101Q437P827P268O755O284N854N457N094M760M451I11411
3078.4722I15318L666L444L238L047K872K707K556K414K283K161K047I47693
3056.9084I49534J748J662J580J503J432J365J302J242J187J134J084I65810
3035.345I66803R51R12Q74Q39Q05P74P43P15O87O62O36O14N91N70N50I78256
3007.1462I78768M94M77M62M46M31M18M04L90L79L67L55L45L34L24L14I85013
2978.9478I85309K88K79K72K64K56K49K43K36K29K24K17K12K06K01J96I89072
2950.749I89258J81J77J73J68J64J61J56J53J49J46J43J39J36J33J30I91694
2922.5503I91818J22J18J17J14J11J09J07J04J03J00R8R6R5R2R0Q9Q7I93655
2891.0344I93739Q2Q1P8TP6P4TP1TO9O8O7O5TO3O2O1O0N9N8N7N6N5N4I95396
2847.907I95448N2N0TM9M8TM6TM5TM4M3M2TM1M0TL9TL8TL7L6TL5TL4I96620
2799.8035I96654L2L3L2L1UL0TK9UK8TK7UK6UK5UK4UK3K4K2K3K2UK1TK547A000100
2738.43A000100%W50l945l2l4l3l4l5Ul6Tl7Tl8Tl9Tm0Tm1Tm2m3Tm4I95239
1782.9945I95194m5m6m7m8Tm9Tn0n1n2Tn4Un6Tn8Tn9o0o1To3o4To6o7I93634
1734.891I93565p0p1p2p3p5p6p7p8q0q1q3Tq6Tq9Tr2r3r4r7r8r9j02I91518
1693.4225I91412j07j09j12j13j16j17j20j23j24j27j30j32j35j38j40I89426
1665.2239I89280j49j52j56j58j62j66j69j72j77j80j84j88j93j97k01I86470
1637.0253I86259k15k21k26k31k37k42k48k55k61k67k74k81k88k95l04I82103
1608.8267I81784l28l37l45l56l65l75l86l97m08m20m32m45m58m72m86I75273
1580.628I74756n33n49n67n85o05o24o44o67o89p13j1571q45q72r01I53460
1554.0881I52497r97j031j067j106j146j189j233j279j329j380j435j492I36260
1530.8657I34644j685j755j832j911j996k086k182k282k390k505k627I08637
1509.3021I05742l042l201l369l549l743l949m172m411m667m942n239H55899
1487.7384H49995o275o676p109p578q083q631r223r862j0553j1299j2105G39629
1466.1748G25725j4903j5971j7105j8305j9561k0867k2204k3552k4880E22231
1447.9286D94929k8286k9022k9435k9437k8952k7911k6276k4036k1226B32437
1429.6825B18252j0159n934j605K746P044J1202J5127J8709K1848K4454C28158
1409.7776C56045K8715K9007K8837K8284K7433K6363K5142K3829K2471F17232
1391.5314F36991J8451J7198J6004J4879J3820J2831J1908J1049J0252G72896
1373.2853G81724Q192P604P058O553O084N648N244M867M517M189L885H49164
1351.7216H52497L082K846K625K417K219K033J857J689J529J376J231H76493
1330.158H77450Q29P04N83M67L53K43J34K8p6j79k81l81m81n81k0613H57273
1301.9594H56247j126j227j329j432j538j644j753j865j979k095k216H35704
1280.3956H33237k598k735k876l021l174l332l495l667l846m032m227G91802
1258.832G87157m869n105n351n610n884o170o471o790p124p478p849G10214
1237.2684G01559r091r552j0035j0547j1084j1650j2245j2869j3524j4208E71833
1217.3635E56168j6433j7228j8042j8871j9709k0547k1373k2174k2931C55232
1199.1173C30996k4731k5082k5255k5217k4932k4372k3516k2350k0881I5524
1180.8711G8364j5027j2821j0642q578o709n081l712k589j673r09k35A0803
1159.3075A1907J902K864M042N467P140R038J1098J3243J5374J7402J9242A39552
1137.7439A61689K3134K3825K4227K4366K4274K3982K3530K2944K2258C95726
1119.4977D16409J9834J8967J8095J7226J6371J5534J4719J3931J3171E76697
1101.2516E88436J1068J0427R816R232Q677Q146P641P160O701O263N846F84860
1079.6879F89925M701M350M016L693L384L086K797K520K250J989J736G25935
1058.1243G27183J012P82N56L32J14j04l18n31p43r54j165j376j588j801G19384
1031.5844G17152k451k673k897l126o07l634l876m125m380m641m909n185F69180
1008.36194F63420o061o371o691p021p362p714q078q454q842r243r656E67844
986.79834E57322j0975j1440j1917j2406j2905j3414j3931j4453j4979D25397
968.5522D09369j6543j7044j7526j7983j8403j8780j9103j9357j9534B25479
950.30597B05888j9445j9160j8728j8135j7375j6446j5354j4109j2736D3135
932.0598C3397q204o716n325m077l008k131j451r49n98l64k15j25p2A23
907.1787A05nQK5M7Q4J48K53M25O91J088J645K389L335M474N788P236C6508
877.32135D6850J1891J3376J4755J5998J7087J8008J8761J9348J9776B15908
859.0752B36113K0234K0156J9990J9745J9437J9074J8671J8234J7772D26716
840.82904D43514J6299J5796J5294J4797J4306J3823J3350J2888J2439E84508
822.5828E96087J1168J0772J0390J0020R664R321Q992Q675Q370Q078F99332
802.6779G06858P266P017O778O549O328O116N913N719N531N351N179G79617
781.1143G84471M700M553M412M276M145M020L898L782L671L562L458H41629
759.55066H44851L128L038K951K868K787K709K635K561K492K425K360H77101
737.987H79337K177K121K065K013J961J912J864J817J773J729J686I02101
716.42334I03708J568J531J495J460J426J394J361J331J300J272J243I20305
694.8597I21494J163J138J113J090J067J044J022J001R80R60R40R22I34837
671.6373I35721Q67Q50Q34Q17Q01J06P64P50P35P21P07O94O81O68O56I47016
643.4387I47647O21O09N97N87N77N66N56N46L95N25N17N08M99M90M82I56195
615.24005I56661M57M50M42M35M27M20M14M06M00L93L86L81L74L68L62I63132
587.04144I63482L45L39L34L28L23L18L13L08L03K98K94K88K85K79K76I68384
558.84283I68651K62K59K54K50K47K42K39K35K31K27K24K20K17K14K09I72388
530.6442I72591K00J96J94J90J87J84J80J78J75J71J69J66J63J60J57I97826
502.44562I97795l1l2l3Tl4l5Tl7Ul9m0Tm1m3Tm4m5m6m8Tn0n1n2n3n5I96658
456.00082I96600n9o0o2o3o5o7o8p1p2p4p6p9q0q3q5q8r0r3r6r8j01j05I94758
416.191I94647j15j18j22j26j30j34j39j44j48j54j58j65j70j77j83I92274
387.9924I92077k05k12k21k29k39k48k58k69k81k93l05l18l33l48l64I87573
359.7938I87174m18m38m60m84n08n34n62n93o25o60o97p37p80q27q77I77043
331.59518I76053j052j122j197j277j366j463j568j683j809j947k099I57205
310.03152I54755k651k875l121l394l695m027m396m801n249n742o281I01653
288.46786H94146q189q912r662j0420j1160j1840j2408j2795j2926j2710G71054
268.56296G60112r297p167m640j867R59L635N982P866R223J0044J0375G95518
246.99933H05406R255Q483P650O828O076N445M971M681M577M643M839H77965
225.43567H83364N647N815N881N842N709N498N232M931M613M290L974I44466
203.87202I47851L118K871K645K438K248K077J919J777J648J529J422I72867
182.30838I74102J152J078J010R46Q88Q35P86P40O98O60O23N90N59N30I85700
155.76851I86178M54M32M12L92L74L57L42L26L12K99K86K74K63K52K42I91428
127.569885I91651K15K07J99J92J85J78J72J66J60J54J50J44J39J35J31I94304
99.37127I94427J18J15J11J08J05J01R9R5R3R0Q8Q5Q3Q0P9P6P4P2P1I96238
64.53768I96305O5O3O2O0N8N7N6N5N3N2N0TM8M7M6M5TM3M2I97343
29.7041I97383  $$checkpoint
##END= $$ 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="tDCE" type="MOL">
trans-1,2-dichloroethylene (E)
__Jmol-14_02171520503D 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
  -0.36431   0.56175   0.00000 C   0  0  0  0  0  0
   0.36431  -0.56175   0.00000 C   0  0  0  0  0  0
  -0.36431  -2.12076   0.00000 Cl  0  0  0  0  0  0
   1.46636  -0.58339   0.00000 H   0  0  0  0  0  0
  -1.46636   0.58339   0.00000 H   0  0  0  0  0  0
   0.36431   2.12076   0.00000 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  2  4  1  0  0  0
  3  2  1  0  0  0
  5  1  1  0  0  0
M  END
</ModelData>
<ModelData id="T2" type="XYZVIB" baseModel="tDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.6909D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33908
Cl      1.45962      0.00000      2.25063
H      -0.91285      0.00000      1.95689
H       0.91285      0.00000     -0.61781
Cl     -1.45962      0.00000     -0.91155
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.6909D-08;-V/T=2.0006;Energy=-995.82794;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Standard
C      -0.36431      0.56175      0.00000
C       0.36431     -0.56175      0.00000
Cl     -0.36431     -2.12076      0.00000
H       1.46636     -0.58339      0.00000
H      -1.46636      0.58339      0.00000
Cl      0.36431      2.12076      0.00000
6
Model[3]: IRIntensity=0.9482 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=8.2119 AMU;ForceConstant=0.2553 mDyne/A;FreqValue=229.7041;Frequency=229.7041 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.48000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.48000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.18001
H       1.46636     -0.58339      0.00000      0.00000      0.00000      0.49001
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.49001
Cl      0.36431      2.12076      0.00000      0.00000      0.00000     -0.18001
6
Model[4]: IRIntensity=4.5756 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=6.7769 AMU;ForceConstant=0.2730 mDyne/A;FreqValue=261.4711;Frequency=261.4711 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.39000     -0.16000      0.00000
C       0.36431     -0.56175      0.00000      0.39000     -0.16000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.15001      0.07000      0.00000
H       1.46636     -0.58339      0.00000      0.39000     -0.37000      0.00000
H      -1.46636      0.58339      0.00000      0.39000     -0.37000      0.00000
Cl      0.36431      2.12076      0.00000     -0.15001      0.07000      0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=21.5344 AMU;ForceConstant=1.8876 mDyne/A;FreqValue=385.7165;Frequency=385.7165 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.17000     -0.17000      0.00000
C       0.36431     -0.56175      0.00000      0.17000      0.17000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.53000      0.00000
H       1.46636     -0.58339      0.00000      0.18001      0.36001      0.00000
H      -1.46636      0.58339      0.00000     -0.18001     -0.36001      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.53000      0.00000
6
Model[6]: IRIntensity=145.4250 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0780 AMU;ForceConstant=4.3937 mDyne/A;FreqValue=906.3509;Frequency=906.3509 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.21000      0.46001      0.00000
C       0.36431     -0.56175      0.00000      0.21000      0.46001      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.08000     -0.17000      0.00000
H       1.46636     -0.58339      0.00000      0.21000      0.40000      0.00000
H      -1.46636      0.58339      0.00000      0.21000      0.40000      0.00000
Cl      0.36431      2.12076      0.00000     -0.08000     -0.17000      0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.7852 AMU;ForceConstant=2.6377 mDyne/A;FreqValue=967.2547;Frequency=967.2547 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.33001      0.19000      0.00000
C       0.36431     -0.56175      0.00000     -0.33001     -0.19000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.06000      0.00000
H       1.46636     -0.58339      0.00000     -0.34000     -0.48000      0.00000
H      -1.46636      0.58339      0.00000      0.34000      0.48000      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.06000      0.00000
6
Model[8]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8463 AMU;ForceConstant=1.1155 mDyne/A;FreqValue=1012.6580;Frequency=1012.6580 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000     -0.19000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.19000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.01000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.68000
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.68000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.01000
6
Model[9]: IRIntensity=71.3035 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0871 AMU;ForceConstant=0.8649 mDyne/A;FreqValue=1162.0574;Frequency=1162.0574 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.06000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.06000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.70000
H      -1.46636      0.58339      0.00000      0.00000      0.00000     -0.70000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=25.0309 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1050 AMU;ForceConstant=1.3205 mDyne/A;FreqValue=1424.1223;Frequency=1424.1223 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.02000     -0.06000      0.00000
C       0.36431     -0.56175      0.00000      0.02000     -0.06000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.04000      0.70000      0.00000
H      -1.46636      0.58339      0.00000      0.04000      0.70000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3166 AMU;ForceConstant=1.6333 mDyne/A;FreqValue=1451.0326;Frequency=1451.0326 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.11000      0.05000      0.00000
C       0.36431     -0.56175      0.00000      0.11000     -0.05000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.11000     -0.69000      0.00000
H      -1.46636      0.58339      0.00000     -0.11000      0.69000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0894 AMU;ForceConstant=7.3480 mDyne/A;FreqValue=1746.3394;Frequency=1746.3394 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.12000      0.35000      0.00000
C       0.36431     -0.56175      0.00000      0.12000     -0.35000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.01000      0.00000
H       1.46636     -0.58339      0.00000      0.22000      0.56000      0.00000
H      -1.46636      0.58339      0.00000     -0.22000     -0.56000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000     -0.01000      0.00000
6
Model[13]: IRIntensity=16.1874 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0862 AMU;ForceConstant=6.3251 mDyne/A;FreqValue=3143.7315;Frequency=3143.7315 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.06000      0.00000      0.00000
C       0.36431     -0.56175      0.00000      0.06000      0.00000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000     -0.70000      0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1058 AMU;ForceConstant=6.4534 mDyne/A;FreqValue=3147.1884;Frequency=3147.1884 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.07000     -0.01000      0.00000
C       0.36431     -0.56175      0.00000     -0.07000      0.01000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.70000     -0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Ag-symm stretch of CH group (~3140 cm-1)" peakShape="broad" model="T2.14" xMax="3180" xMin="3150"    />
<PeakData id="2" title="Inactive Bu- asymm stretch of CH group (~3150 cm-1)" peakShape="broad" model="T2.13" xMax="3150" xMin="3120"    />
<PeakData id="3" title="Ag- C=C stretch (~1576 cm-1)" peakShape="broad" model="T2.12" xMax="1760" xMin="1730"    />
<PeakData id="4" title="Ag- H-C-H scissors (~1272 cm-1)" peakShape="broad" model="T2.11" xMax="1465" xMin="1435"    />
<PeakData id="5" title="Inactive Bu- C-H scissors (~1205 cm-1)" peakShape="broad" model="T2.10" xMax="1435" xMin="1405"    />
<PeakData id="6" title="Inactive Au- C-H wagging (~900 cm-1)" peakShape="broad" model="T2.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="Bg- wag of CH group (~750 cm-1)" peakShape="broad" model="T2.8" xMax="1030" xMin="1000"    />
<PeakData id="8" title="Ag-symm stretch of CCl group (~845 cm-1)" peakShape="broad" model="T2.7" xMax="980" xMin="950"    />
<PeakData id="9" title="Inactive Bu- asymm stretch of CCl group (~830 cm-1)" peakShape="broad" model="T2.6" xMax="925" xMin="895"    />
<PeakData id="10" title="Ag-symm bend of CCl group (~350 cm-1)" peakShape="broad" model="T2.5" xMax="400" xMin="370"    />
<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="245" xMin="215"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 6.979499E-07
##FIRSTX= 3.347189E+03
##FIRSTY= 6.879730E-03
##LASTX= 2.970410E+01
##NPOINTS= 2001
##MINY= 0
##MAXY= 6.979498E-01
##XYDATA= (X++(Y..Y))
3347.1885I857J64J67J72J76J81J85J91J95K00K06K11K17K23K30K35K43A3302
3317.331A3558K64K72K79K88K97L06L15L25L35L46L57L68L81L93M06A8910
3289.1323A9345M50M65M82M99N17N36N56N77N99O22O46O72O98P27P57B8936
3260.9338B9758Q56Q94R33R74J019J065J115J167J223J283J346J414J486D6096
3236.0527D7742J733J828J929K038K154K281K416K561K720K891L075L276H0138
3212.8303H3869L988M270M578M914N282N688O132O622P163P760Q421R153A67805
3189.608A78674J1873J2991J4239J5629J7179J8906K0828K2961K5320C66516
3171.3618C97266L3811L7067M0459M3882M7182N0133N2431N3692N3470H60691
3153.1155I07461L9644K9956J8101M838q815k1763l3046m2006m8361n2162G40130
3133.2107F86675n1846m9321m6239m2883l9456l6095l2891k9895k7130C06315
3114.9646B84002k0243j8381j6707j5205j3860j2651j1567j0594r718A46146
3096.7183A37926p579o999o473n998n565n171m812m484m185l911l659G5662
3075.1548G2447l020k839k672k518k375k243k119k005j899j800j707j620D4090
3051.9324D2626j394j327j265j207j152j099j052j005r62r21q83q46q11B7923
3027.0513B7175p18o91o64o39o15n92n71n50n31n11m94m77m61m45m30A8370
2998.8525A7967l89l77l65l54l42l33l22l12l03k94k86k77k69k62k54A2981
2970.654A2740k33k28k21k15k10k04j99j94j89j84j79j75j70j67j62I651
2942.4553I497j51j48j43j41j37j35j31j28j25j23j20j17j15j12j10j07G349
2912.598G245j00r9r7r5r2r1r0q7q6q4q2q1p9p8p6p5p3p2p1o9o8o7o6E303
2871.1294E240o3o1o0n9n8n6Tn5Tn3n2n1Tn0m9m8m7m6Tm5Tm3Um1Ul9Ul8C690
2816.3909C653l6Tl5Tl4Tl3Tl2Tl1Ul0k9l0k8k9k8Tk7Tk6Vk5Tk4k5k3B714
2761.6523B691k3Tk2Vk1Uk494%U60O21NTONTOTNOZPOTPVOQPUQTPQWRQH83
2079.9094H92RVJ0RJ0VJ1J0J1VJ2J1J2UJ3J2J3UJ4WJ5UJ6VJ7UJ8UJ9UK0A556
1996.9723A577K1TK2TK3TK4TK5TK6TK7TK8K9TL0L1TL2L3L4TL5L6L7L8B408
1947.2101B448M1TM3M4TM6M8TN0N1N3TN6N7N8O0O2O4O6O7O9P2P4P6P8C950
1902.424D033Q6Q8R2R4R8J01J04J08J12J15J20J24J28J34J38J43J49F121
1870.9078F282J66J74J80J88J96K04K13K22K31K42K53J025K83K96L11A0791
1842.7092A1132L58L75L96M15M38M61M86N14N42N74O08O44O83P26P72A9945
1814.5106B0821R35R99J070J145J229J321J422J532J654J789J936K101D0237
1791.2882D2722K710K959L237L547L892M277M707N183N714O300O945P648A08250
1768.0659A17468J0060J0911J1730J2464J3034J3348J3293J2753J1630B36551
1749.8197B44005M510J217k173n389q190j0416j1993j2937j3323j3257A59197
1729.9148A46967j1465j0631r779q944q148p404o717o089n519n005m543E8597
1708.3512E4844l418l117k848k606k388k191k015j855j710j579j461j352B7050
1685.1288B5886j083j007r38q75q17p64p14o68o26n87n51n16m86m56m28A4967
1656.9302A4588l56l35l15k97k78k62k46k31k17k04j90j78j66j55j44A0880
1628.7316A0756j14j04r6q7p9p0o2n4m7l8l2k4j6rlOJ2K0K6L4M2M9N6A0230
1587.263A0302P9Q8R6J04J14J22J31J41J51J61J72J83J95K07K20K32A2945
1557.4056A3207K77K93L10L28L48L68L89M13M36M63M90N20N51N86O21B0261
1529.207B0963P48P96Q49R05R68J034J106J186J272J365J469J581J705C7787
1504.3259C9777K154K337K537K761L008L283L589L929M309M731N203N728H9659
1481.1035I6620P679Q468R329J0261J1250J2282J3322J4326J5222J5922B30986
1461.1986B47224J5578J4202J2036R092N488J458k692o627j0056j2780B58213
1441.2937B42346j6338j6259j5769j5002j4064j3045j2003j0981j0007A09782
1423.0475A01526p488o791o162n596n087m631l979l852l523l226k960D5511
1401.4839D3007k310k133j973j828j696j577j468j367j277j193j117j046B3041
1378.2615B2119q67q16p69p25o85o48m28n79n48n20m94m69m46m24m04A2912
1350.0629A2545l50l34r34l00k87k75k63k51k41k31k22k12k04j96j88G877
1321.8643G703j67j61j54j49j43j38j33j28j23j19j15j11j06j03j00r5E565
1292.0068E476q7q3q0p8p5p2p0o8o5o3o0n9n7n4n3n0m9m7m6m4m2m0l9D057
1250.5383D022l5l3l2l0k9k7Tk5k3Tk1k0j9j8j6Tj4j3j2j1j0qToTmlkC531
1200.776C531JLMNOPRJ0J1J2J4TJ7TJ9K1K2K3K5K7K8L0L1L4L5L7L9M1D116
1151.0138D161M8N0N2N5N7O0O3O6O9P3P5Q0Q2Q7R1R5J00J05J09J15J20E939
1112.8627F072J39J45J54J61J69J79J87J98K09K20K32K45K60K74K91L08I770
1083.0054A0117L69L93M19M46M77N10N46N85O29O76P27P85Q47R16R93B0513
1054.8068B1685J275J391P68J669J828K005K202K419K659K924L213L524E1419
1031.5844E5622M555M896N206N455N607N619N445N047M403L515K425J203A08948
1008.36194A07722k234l007l519l771l794l628l314k896k407j873j317G5211
986.79834G5020L50Q62J323J714K007K171K172J983J587R89K18o66j590H5671
961.9172H2438l832m246m476m544m483m326m105l846l570l290l018k758C3426
938.6948C1132k090j905j738j586j449j327j217j117j028r47q74q08A4298
915.4724A3604o45o00n59n22m88m56m29m01l78l55l35l16k98k82k66G021
887.2738F782k28k16k05j95j86j77j69j62j54j47j41j35j29j24j19j14D071
857.41644C966j01r7r4r0q6q4q1p7p5p3p0o7o6o3o1n9n7n6n4n2n0m9m8B310
815.9479B266m4m2m1m0l9l7Tl5Tl4l3l2l1l0Tk9k8k7J48k4Uk2k3k1Uk0A571
766.1856A552j8Uj7Tj6Tj5Uj4Uj3Tj2j3j2j1j2j1j0j1j0UrVqVpqpToA087
698.1772A081oTnonUmnmVlmlUklkWjW%j%UJ%JVKJKULTKMLTk35OTPOPH17
598.65265H24QVRQJ0RJ0UJ1UJ2UJ3Tj69J6TJ7UJ8TJ9K0TK1TK2K3K4TK5A212
533.96173A238K8TL0TL1L3L4L5L6L7L9M1M2M3M5M7M9N1N3N5N8O0O2O5B339
490.8344B410P5P8Q1Q6R0R4R9J04J09J15J22J28J35J42J51J60J69J79D717
457.65958D920K15K29K45K61K79K99L20L44L70L98M29M64N01N43N89O41A1745
427.80222A2505Q31R09R97J094J202J323J458J607J772J954K152K367C2765
404.57983C5597L071L302L509L669L758L743L590L273K775K096J267L39F9372
381.35742F7849k313k940l385l651l759l741l629l452l236l001k762k526B7152
358.13504B5059j898j722j562j417j286j170j064r70q85q10p41o80o25I653
333.2539I123m90m53m20l89l62l37l14k93k73k57k39k26k11j99j87j76D131
303.39655C974j48j41j33j26j19j13j08j03r7r3q9q4q1p7p3p1o7o4o2B066
268.56296B009n5n2n0m9m6m5m3m1m0l9l7l6l4Tl2l1l0k9k8Tk6Tk4Uk2A062
222.1182A041k1k0j9Tj8Tj7Uj6j5Uj4Uj3Tj2Vj1j2j0j1j0VrWqWpqpVoD73
140.83983D67oXnonUomnUmnmnmslmlmlmlUmlWklUklTklklklkTlkVlB23
29.7041B21  $$checkpoint
##END=$$ 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="1 (B2 asym C-H stretch ~3180 cm-1)" peakShape="broad" model="i1.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (A1 sym C-H stretch ~3110 cm-1)" peakShape="broad" model="i1.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (A1 ~1770 cm-1)" peakShape="broad" model="i1.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (A1 ~1550 cm-1)" peakShape="broad" model="i1.10" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (B2 ~1270 cm-1)" peakShape="broad" model="i1.11" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (B1 ~1160 cm-1)" peakShape="broad" model="i1.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (B2 ~940 cm-1)" peakShape="broad" model="i1.8" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (A2 ~900 cm-1)" peakShape="broad" model="i1.7" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (A1 ~660 cm-1)" peakShape="broad" model="i1.6" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (B1 ~550 cm-1)" peakShape="broad" model="i1.5" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (B2 ~450 cm-1)" peakShape="broad" model="i1.4" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (A1 ~330 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))
3377.665I99251j3j4j5Vj6j7Uj8Uk0j9k1k0k2Uk4Uk6Tk7k8Tl0Tl2Tl4I98497
3320.7358I98461l7l8m0m1m2m4m6m7m9n1n3n5n6o0o1o4o7p0p2p5p9q2I97146
3281.6985I97056r4r8j03j08j13j19j25j31j37j46j52j62j70j80j90k01I94614
3252.4207I94388k40k55k71k89l09l29l52l77m04m34m66n02n41n84o32I87719
3224.769I86977q07q77r56j043j141j248j367j500j647j808j986k180I68026
3201.9973I65409k854l100l346l579l785l943m026m005l848l528l031I24009
3180.8523I22485n86L93J343K193K896L423L768L949L989L918L769L566I58440
3158.0806I61526K837K594K361K145J942J757J585J430J287J158J037I82588
3136.9353I83415P33O47N65M88M15L47K81K21J63J11O7L1OnJK3O5J21I87883
3104.4043I88143L31L94M44M79M98N05M98M84M62M38M11L83L56L30L06I94745
3076.753I95006K42K24K08J93J80J67J56J46J37J28J20J13J07J00R5I97412
3049.1016I97498Q0P7P3O9O7O3O0N8N4N3N1M8M6M5M3M1M0L8L7L5L4L3I98675
3010.0642I98706K9TK8K7K6K5K4TK3K2TK1K0TJ9TJ8TJ7J6J7J6J5UJ4TJ3I99286
2961.2678I99299J2J3J2J1J2J1UJ0WRVQRQVPQPWOPOTPNOVNTONWMNTMNI99706
2871.8074I99710NMXLMTLMLMLMLXMKLWKLTKLKLKLKTLKTLKWLKWJKK02JA000076
2772.5876A000076%J%VJ%VJ%VJ%VJ%WJ%XJ%XJ7%U29j1675r5r6r7r9j00I87837
2156.1245I87735j04j05j06j08j09j10j12j13j14j17Tj20Tj23j24j25I85780
2126.8464I85651j31j32j35j36j38j40j42j44j46j48j50j53j54j57j59I83325
2099.195I83161j66j68j71j73j76j79j82j84j87j89j93j96j99k01k05I80183
2071.5437I79972k15k19k21k26k29k33k37k40k45k49k52k58k61k66k71I76075
2043.8923I75795k85k90k95l00l06l11l17l23l28l35l41l47l53l61l67I70562
2016.241I70181l89l96m04m12m21m28m37m46m55m65m74m84m94n04n15I62931
1988.5896I62393n49n61n73n86n99o12o26o41o55o70o86p02p18p36p53I51955
1960.9382I51165q09q29q50q72q93r16r40r63r89k616j054j081j110j141I34931
1934.9133I33728j237j272j307j345j383j423j465j507j553j600j648I16290
1913.7682I14539j806j862j922j983k048k115k184k258k333k413k497H88536
1892.623H85862k769k867k972l080l194l314l438l570l707l852m004H44933
1871.4779H40602m506m691m886n091n307n534n773o025o291o572o867G71879
1850.3326G64371p855q221q608r016r446r898j0377j0881j1410j1968F54138
1830.8141F40970j3812j4484j5187j5915j6672j7451j8252j9068j9894D69513
1812.922D47972k2341k3105k3815k4451k4988k5397k5651k5714k5558B01802
1795.0299A77337k3486k2208k0644j8824j6802j4647j2450j0299q283B3225
1777.1378A8324l591k523j660r51l37K41Q45J533K368L397M664O188P959D6398
1752.7395E8467J4258J6416J8455K0302K1900K3215K4230K4952K5392B73165
1734.8475B98703K5304K4909K4383K3754K3047K2284K1483K0659J9827E23346
1716.9554E41516J7362J6572J5808J5068J4356J3674J3020J2395J1799F82802
1699.0634F93493J0176R689R224Q783Q364P967P590P231O889O566O258G88195
1677.9182G93880N420N166M925M693j2688M032L832L638L453L275L103H25667
1656.773H28444K623K473K327K185K046J912J778J649J520J393J268H50761
1635.6278H51779Q94P70O44N17L88K58J24j3j54l00m50o08p71r43j123H49698
1607.9764H48183j729j957k200k461k740l041l366l717m097m509m958H07964
1586.8313H01989o551p180p862q602r404j0269j1195j2183j3222j4306F85804
1567.3126F69291j7574j8541k7386j9723j9959j9772j9071j7776j5838D80396
1549.4205D70320o415k432J673N689R409J2669J5346J7382J8770J9555E81776
1529.902F01407J9111J8344J7410J6375J5291J4201J3130J2097J1117G48679
1512.0099G58015Q540P803P125O503N931N406M924M484M078L705L362H22922
1490.8646H25677K484K235K002J787J585J397J221J056R00P52O14M82H42548
1468.0929H42785J21J2r3j96k95l90m84n74o63p51q36r21j005j087j170H33201
1440.4415H31868j416j497j581j663j746j832j916k004k091k181k273H09304
1419.2964H06844k557k655k758k861k968l078l191l307l427l550l677G69007
1398.1512G65063m084m229m378m534m694m861n033n212n398n590n789G05264
1377.006F99052o436o667o909p159p419m8q124q416q720r035r362r701F01004
1354.2343E90589j0791j1180j1580j1993j2418j2852j3298j3753j4215D53316
1336.3423D38422j5352j5807j6255j6694j7115j7516j7885j8219j8506B66338
1318.4502B47440j8981j8970j8854j8619j8254j7747j7089j6278j5314G3130
1300.5581F0164j1621j0204q755p321n949m685l568k622j856j268q36I46
1279.413F14k02j19o9l6j3PK9N9J02J72K81M49O98J051J528K138K882A3314
1248.5084A8007N691O697P660Q543R309R930J0388J0675J0786J0726J0500A29034
1227.3633A38636Q954Q192P330O382N359M273L135J958P51m76j709k939A75696
1204.5916A70365o462p529q510r383j0127j0716j1129j1345Tj1124j0677E1997
1183.4463D2820q188p106n988m894l877k976k213j590j095p05l91j22C810
1160.6746D221P41J160J706K414L310M404N693P145Q713J0423J1975J3524I0374
1137.9028A06573J7259J8110J8750J9187J9433J9509J9433J9227J8914B94905
1120.0107C12940J7503J6931J6327J5704J5069J4430J3791J3157J2533D60304
1102.1188D71623J0734J0164R610R074Q553Q048P560P086O628O184N753E66352
1080.9735E71280M533M148L773L406L047K697K351K013J679J349J023F01999
1059.8284F02378k734k80n96r13j231j551j871k197k524k856l192l533E75019
1037.0566E70785m594m963n338n722o115o517o930p351p784q226q680D89423
1015.9115D79806j0101j0593j1094j1602j2117j2634j3154j3671j4185C55966
998.0194C40787j5651j6095j6506j6875j7191j7445j7625j7718j7711A70378
980.1273A53030j6968j6442j5764j4935j3957j2844j1613j0295q925B3740
962.2352A7533m950l818k840k035j403r28n94l67k21j30p6m2k2pNJ9A63
932.95734B33J21K05L44N58Q80J338J958K756L734M880O163P547Q985E0131
908.559F1964J3162J4381J5469J6411J7202J7839J8329J8678J8898B31334
890.667B50332J8904J8731J8491J8194J7851J7471J7061J6630J6182D25571
872.7749D40829J4791K4237J4070J3599J3135J2680J2236J1803J1381E79732
854.8828E90306J0189R817R457R109Q774Q449Q138P836P546P267O996F90621
833.7377F97108O245O012N787N571N361N160M964M776M594M417M246G58322
812.59247G62242L764L613L466L323L183L047K915K784K658K533K411G98230
791.44727H00403K057J942J828J715J604J492J382J271J161J050R39Q27H18385
768.67554H18984M84L66K46J0844q8k16l48m84o25p70r21j078j240j410H22156
742.65076H20382j969k175k391k619k861l116l387l674l981m306m675G80203
721.50555G74782n845o299o786p307p868q468r112r804j0545j1338j2187F66130
700.36035F52072j5080j6161j7295j8478j9698k0945k2195k3425k4601D48513
682.4683D21899k7342k7801k7920k7636k6893k5655k3910k1677j9013A78060
664.57623A65353r246n685k074J555N174Q757J2251J5588J8678K1430B55542
645.0576B81154K6956K7798K8170K8125K7728K7043K6139K5075K3900E44750
627.1655E66141K0119J8862J7636J6451J5315J4228J3194J2211J1276G15823
609.27344G25369Q743P974P237O527N839N169M512L862L216K569J914G84180
588.1283G84748j34q60j612k393l201m031m877n720o540p304p967q473G22883
565.35657G14147q346p524o239m499k367L9K567N042P301R214J0704J1744G44137
542.58484G56724J2509J2196K9827J1227J0558R862R169Q495P853P250H82358
523.0662H88528N694N258M860M498M167L867L594L344L117K910K720I35104
501.92102I37492K244K109J987J873J769J672J584J500J424J352J286I57516
480.77585I58682J112J062J014R70R28Q89Q52Q17P85P53P25O97O71O47I71227
454.751I71828N81N60N41N23N06M89M73M58M42M29M15M02L89L77L66I79133
427.09964I79477L33L23L13L04K94K86K77K68K61K52K44K37K29K22K14I83741
399.44824I83941J92J86J78J71J64J56J49J41J34J25J18J08J00R0Q1P0I86162
370.17032I86209L4K0Oj1k9m8o8r2j16j44j73k05k40k75l13l50l87m19I82954
337.63925I82493m62m43m02l33k38j22J2J52K87M08N07N80O27O49O52I85006
309.98788I85621N84N49N13M77M41M08L77L48L22K98K76K57K39K22K09I91336
282.3365I91519J73J62J54J46J38J32J25J20J14J10J05J01R7R4M650I97991
254.68512I98040M6M4M2M0L8L7L5L4L3L1L0K9K8K7K6TK4K3UK1TK0TJ9I98798
210.7682I98817J7UJ6TJ5VJ3J4TJ3TJ2WJ1VJ0WRJ0RTQRP19LKLKLKTLI99976
137.57336I99978KWI99989
126.1875I99991  $$checkpoint
##END= $$ end of 1,1-DCE IR
##TITLE=Raman of 1,1-dichloroethylene $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=6
##DATE=19 Feb 2012 10:30:00
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="1DCE" type="MOL">
1,1-dichloroethylene
__Jmol-14_02171520543D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.00000   0.41101 C   0  0  0  0  0  0
   0.00000   0.00000   1.74967 C   0  0  0  0  0  0
   0.00000   0.93996   2.32528 H   0  0  0  0  0  0
   0.00000  -0.93996   2.32528 H   0  0  0  0  0  0
   0.00000   1.44639  -0.51808 Cl  0  0  0  0  0  0
   0.00000  -1.44639  -0.51808 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="i2" type="XYZVIB" baseModel="1DCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.4887D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33866
H       0.93996      0.00000      1.91427
H      -0.93996      0.00000      1.91427
Cl      1.44639      0.00000     -0.92909
Cl     -1.44639      0.00000     -0.92909
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.4887D-08;-V/T=2.0006;Energy=-995.82367;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.00000      0.41101
C       0.00000      0.00000      1.74967
H       0.00000      0.93996      2.32528
H       0.00000     -0.93996      2.32528
Cl      0.00000      1.44639     -0.51808
Cl      0.00000     -1.44639     -0.51808
6
Model[3]: IRIntensity=0.1106 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4273 AMU;ForceConstant=1.1552 mDyne/A;FreqValue=326.1875;Frequency=326.1875 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.37000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.39000
H       0.00000      0.93996      2.32528      0.00000      0.00000     -0.38000
H       0.00000     -0.93996      2.32528      0.00000      0.00000     -0.38000
Cl      0.00000      1.44639     -0.51808      0.00000      0.44000      0.14000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.44000      0.14000
6
Model[4]: IRIntensity=0.0003 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.6118 AMU;ForceConstant=0.4422 mDyne/A;FreqValue=455.8292;Frequency=455.8292 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000     -0.07000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.34000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.55000     -0.34000
H       0.00000     -0.93996      2.32528      0.00000      0.55000      0.34000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.06000      0.12000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.06000     -0.12000
6
Model[5]: IRIntensity=2.8951 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=7.2233 AMU;ForceConstant=1.3108 mDyne/A;FreqValue=554.9693;Frequency=554.9693 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.70000      0.00000      0.00000
C       0.00000      0.00000      1.74967     -0.19000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.48000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.48000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.07000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808     -0.07000      0.00000      0.00000
6
Model[6]: IRIntensity=18.6624 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0383 AMU;ForceConstant=2.3129 mDyne/A;FreqValue=659.0407;Frequency=659.0407 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.36001
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.48000
H       0.00000      0.93996      2.32528      0.00000     -0.01000      0.51000
H       0.00000     -0.93996      2.32528      0.00000      0.01000      0.51000
Cl      0.00000      1.44639     -0.51808      0.00000      0.19000     -0.16000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.19000     -0.16000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0197 AMU;ForceConstant=0.4876 mDyne/A;FreqValue=900.8576;Frequency=900.8576 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.00000
H       0.00000      0.93996      2.32528      0.71000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.71000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.01000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.01000      0.00000      0.00000
6
Model[8]: IRIntensity=92.0040 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.0785 AMU;ForceConstant=1.6024 mDyne/A;FreqValue=939.9244;Frequency=939.9244 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.37000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.09000      0.00000
H       0.00000      0.93996      2.32528      0.00000     -0.27001      0.59000
H       0.00000     -0.93996      2.32528      0.00000     -0.27001     -0.59000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.07000      0.04000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.07000     -0.04000
6
Model[9]: IRIntensity=52.9028 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3120 AMU;ForceConstant=1.0456 mDyne/A;FreqValue=1163.0605;Frequency=1163.0605 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101     -0.04000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.16000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.70000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.70000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=85.0510 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8092 AMU;ForceConstant=1.7212 mDyne/A;FreqValue=1270.7289;Frequency=1270.7289 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.21000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.16000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.23001     -0.64000
H       0.00000     -0.93996      2.32528      0.00000      0.23001      0.64000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.02000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.02000     -0.01000
6
Model[11]: IRIntensity=6.8266 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.4915 AMU;ForceConstant=2.1016 mDyne/A;FreqValue=1546.4604;Frequency=1546.4604 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.20001
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.06000
H       0.00000      0.93996      2.32528      0.00000      0.31000     -0.62000
H       0.00000     -0.93996      2.32528      0.00000     -0.31000     -0.62000
Cl      0.00000      1.44639     -0.51808      0.00000      0.01000     -0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.01000     -0.01000
6
Model[12]: IRIntensity=47.1352 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6981 AMU;ForceConstant=4.9710 mDyne/A;FreqValue=1768.3251;Frequency=1768.3251 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.26000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.29000
H       0.00000      0.93996      2.32528      0.00000      0.49001     -0.43000
H       0.00000     -0.93996      2.32528      0.00000     -0.49001     -0.43000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.01000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.01000      0.01000
6
Model[13]: IRIntensity=0.0670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0641 AMU;ForceConstant=6.0497 mDyne/A;FreqValue=3106.4325;Frequency=3106.4325 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.01000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.07000
H       0.00000      0.93996      2.32528      0.00000      0.61000      0.36001
H       0.00000     -0.93996      2.32528      0.00000     -0.61000      0.36001
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.8160 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1196 AMU;ForceConstant=6.6677 mDyne/A;FreqValue=3179.2916;Frequency=3179.2916 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.10000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.60001      0.37000
H       0.00000     -0.93996      2.32528      0.00000      0.60001     -0.37000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (B2 ~3180 cm-1)" peakShape="broad" model="i2.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (A1 ~3110 cm-1)" peakShape="broad" model="i2.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (A1 ~1770 cm-1)" peakShape="broad" model="i2.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (A1 ~1550 cm-1)" peakShape="broad" model="i2.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (B2 ~1270 cm-1)" peakShape="broad" model="i2.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (B1 ~1160 cm-1)" peakShape="broad" model="i2.10" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (B2 ~940 cm-1)" peakShape="broad" model="i2.9" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (A2 ~900 cm-1)" peakShape="broad" model="i2.6" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (A1 ~660 cm-1)" peakShape="broad" model="i2.7" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (B1 ~555 cm-1)" peakShape="broad" model="i2.4" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (B2 ~455 cm-1)" peakShape="broad" model="i2.5" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (A1 ~330 cm-1)" peakShape="broad" model="i2.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 1.084966E-06
##FIRSTX= 3.377665E+03
##FIRSTY= 1.382219E-02
##LASTX= 1.261875E+02
##NPOINTS= 2000
##MINY= 0
##MAXY= 1.084966
##XYDATA= (X++(Y..Y))
3377.665A2740J86J91J96J99K05K09K14K19K24K30K35K41K47K53K60A6315
3350.0137A6588K80K87K95L03L11L20L28L37L46L57L66L78L88L99M12B2118
3322.3623B2555M50M64M79M94N09N27N43N62N80O01O21O43O65O90P14C1838
3294.711C2607P97Q28Q61Q94R30R68J007J050J094J141J191J244J301D7272
3270.3125D8696J491J562J640J721J808J902K003K109K225K349K482K626G5395
3247.5408G8344L130L326L539L771M024M298M598M927N286N680O114O591A40744
3224.769A48441Q339R050R836J0711J1680J2757J3954J5282J6753J8382B95361
3205.2505C17504K4285K6590K9038L1586L4159L6649L8898M0695M1774F62999
3187.3584G03510L7549L2744K6091J7823Q429j400j0892j9331k6193l1198G02815
3167.8398F67101l5670l4509l2543l0047k7237k4275k1271j8300j5404D15246
3149.9478D05355p268m717k216K59K734N236P792J0427J3168J6035J9047D88060
3128.8025E13577K8950L2458L5954L9306M2322M4739M6230M6407M4864I16043
3110.9104I51331K7012J6699M958p351j9265k9899l8596m5011m9110n1099G08339
3091.3918F58131m8130m5436m2402l9236l6081l3035l0159k7483k5021C08374
3073.4998B87640j8890j7226j5728j4380j3167j2075j1091j0205r405A56791
3055.6077A48763p436o897o408n963n556n186m846m536m250l989l746H6425
3034.4626H3106l129k954k791k639k500k368k247k134k027j929j836j748E3136
3011.691E1545j520j451j389j328j272j219j169j121j076j033r93r55C6100
2988.9192C5216q51q21p90p63p35p10o86o62o41o19n98n79n61n43n26B4622
2961.2678B4128m79m65m51m37m25m12m01l90l78l68l58l48l39l30l21A7913
2933.6165A7608k96k90k82k74k68k62k55k49k43k37k32k26k21k15k11A3641
2905.9648A3439j97j92j89j84j80j77j73j69j65j62j59j55j52j50j46A0746
2878.3135A0606j38j35j32j30j27j25j23j20j18j15j14j12j09j08j05H691
2850.662H589j00r8r7r4Tr1r0q9q7q6q4q3q1q0p9p8p6p5p4p3p1To9o8F533
2808.3718F467o5o4o3To1o0Tn9n7Tn6Tn4Tn3n2Tn1j931l4Ul2l3l2l1Tl0C177
2759.5752C148k9Uk8Tk7Tk6k7k5k6k5Uk4Tk3Wk2k1k2k1Vk0Uj9Tk362%@
2699.3928@%U26N72NTMNWONUONOTNOXPOPOPTOPUQPTQTPQURQTRYJ0XJ1A001
2068.2905A012J1J2J1J2J1J2J3J2J3J2J3J4J3J4UJ5J4J5J6J5J6TJ7J6A370
2024.3738A388J8UJ9TK0J9K1VK2K3UK4TK5K6TK7TK8TK9L0TL1L2L3TL4B216
1969.0709B252L7TL9TM1TM3TM5M6M7M9TN1J348O4O6O8P0P1P3P6P7Q0Q1E017
1925.154E103Q9R1R4R7R9J03J06J08J13J16J19J24J27J32J36J41J46G195
1894.2496G351J61J68J74J80J87J95K02K09K19K27K37K46K58K68K80K93A1161
1864.9717A1481L35L51L69L86M06M27M48M73M98N26N55N87O21O58O97A9559
1837.3203B0346Q38Q93R52J018J089J166J251J344J447J559J682J819C7373
1814.5486C9510K321K526K753L006L287L600L948M334M763N238N762O338I4349
1791.7769A01987Q354R099R849J0575J1225J1740J2036J2023J1599J0680B18372
1772.2582B25546M656J797j196m091o677q793j0359j1366j1863j1936A54035
1752.7395A42837j0562r846r096q347p624o941o305n721n187m703m265F0370
1731.5944E6855l194k906k647k413k203k012j840j684j542j414j296j189C1424
1708.8226C0422r18q42p72p07o47n90n38m88m43m00l58l20k83k48k15B2470
1681.1713B2318j22r3o5l8j1J6M2O7R4J20J45J71J98K25K52K79L09L37B4612
1648.6403B5011M31M65N01N37N75O16O58P04P51Q01Q54R12R71J037J105C7108
1620.9889C8367J344J436J534J642J758J883K020K168K329K506K699K910F5738
1598.2172F9134L677L986M327M704N122N586O099O672P307Q015Q801R675A53750
1575.4454A65469J2904J4204J5620J7146J8764K0448K2146K3839K5257C62215
1557.5533C89304K7055K6097K4013K0675J6077J0377L906k867r421j5273D69877
1538.0347D46266k5892k7022k7189k6618k5524k4092k2472k0779j9089B10131
1520.1426A94215j4482j3165j1961j0871r885q996q197p479o833o252I0364
1500.624H5105m836m454m108l795l512l254l021k809k614k436k275k126D3875
1477.8523D2010j750j644j545j455j372j294j222j155j094j035r82r32B5646
1455.0806B4805q00p61p25o91o60o30o01n75n50n27n04m83m64m44m27A5553
1427.4292A5159l78l65l50l38l25l13l02k91k81k71k62k53k44k37k28A0500
1399.7777A0286k07k01j94j88j82j77j71j67j61j57j52j47j43j40j35G633
1372.1263G505j24j21o81j10j06j04j01r8r5r3r1q7q6q3q1p9p7p5p2p1E030
1336.3423D963o5o3o2o0n8n6Tn3n2n1m9m8m6m5m4m2m1m0l8l7l6l4J03C959
1295.6785C929k8k7k6k5k3k2k1k0j8j7j5Tj2Tj0qpnmk%KMNQJ0J2J4J7C704
1245.2552C726K6K8L2L6L9M4M8N2N8O4O9P6Q2R1R8J08J18J29J40J54J68E570
1207.8446E772K22K43K67K95L24L57L93M35M80N29N84O43P08P75Q46R17A4775
1178.5667A5822J097J124J123J083R97Q57O65M28J57j25l99o44q43r91A9265
1152.5419A8131j139j116j070j010k217q61p90p22o57n97n42m92m45m05E701
1126.517E367l03k76k52k30k10j92j76j61j48j36j25j14j06r7r0q3p6B522
1095.6125B458o0n4n0m6m2l9l5l1k9k6k3k1j7j6j3j1rpnljJL43QRJ1J3B320
1048.4425B337J8K1K2K4K7K8L1L2L5L7M0M2M4M7N0N3N6N9O3O6P0P4P8C437
1007.7787C525R2R8J04J11J17J24J32J40J50J60J70J82J94K08K24K40F229
978.5008F507L00L24L50L80M11M47M85N28N73O23O77P32P91Q50J072A6011
950.84937A7017J038J052J046J016R61Q89Q05P21O50O02N87O11O74P73B9350
924.8246C0420J256J459J673J891K102K294K452K554K581K506K311J980E6993
902.05286E7923K62m40j119j725k222k586k819k931k940k874k752k595C0763
879.2811B8529k053j875j709j554j411j282j163j056r60q73p95p24o61A1809
854.8828A1384n05m62m24l90l57l30l02k79k57k37k18k00j85j70j57F768
827.23145F636j21j10j01r1q3p4o7n9n2m5l9l2k7k0j5rlJPJ3J7K3K8L3E848
784.9411E891M9N4O0O5P0P7Q3Q8R5J02J08J16J23P7J39J48J57J66J76H030
750.7835H227K09K21K35K48K64K79K97L14L34L56L78M02M28M57M88O37A4332
721.50555A4930O40O88P39P95Q56R25R98J081J171J271J382J504J641C0414
697.1073C2374K148K356K587K844L127L441L784M159M561M990N434N883H4004
674.3356I0709P013P192P186O935O389N513M306K807J108o73k394l931A26971
651.5638A20852o714p007p045o891o596o213n780n328m875m437m023E2307
630.41864D9028k952k653k380k133j908j702j515j343j184j038r02p73B7892
607.6469B7354m27l19k14j09nJ02K11L23M41N65O96Q36R87J149J322C4422
579.99554C6132J923K148K378K611K834L036L197L295L303L192K938K522G1456
557.2238G2687M15m39j265k001k604l046l328l464l475l394l245l081D0923
534.4521C8313k385k166j959j764j584j418j265j125r95q78p68o66n72B0286
510.05377A9888l17k40j63q9j3O1LK19L00L87M78N75O80P93R14J044J186B7044
479.1493B8544J669J845K022K191K344K467K540K544K456K259J936J492E5246
456.37756E5553l52r91j561k026k370k590k696k709k648k537k392k229B8393
433.60583B6504j725j570j425j292j169j058r57q65p82p07o39n76n20A2751
409.20755A2330l77l37l00k64k31k01j70j42j15q8o2l5j0J6M3P0R9J27A0511
376.6765A0702K25K61L01L44L91M41M97N57O25O98P79Q69R68J076J195B1253
349.02512B2714J608J760J913K061K194K298K361K359K275K092J796J388D7702
326.2534D8011k93q74j393j819k133k335k434k448k397k299k170k026B3516
303.48166B1792j577j440j312j194j086r89r00q21p50o85o27n75n28m86H375
277.45685G961l82l54l28l06k84k65k47k31k17k03j90n16j66j56j47j39C698
248.17891C574j18j12j06j01r5r1q7q3p9p5p2o9o6o3o0n8n5n4n1m9m8A937
210.7682A893m3m0Tl8l6Tl4l3l2l1l0k9k8k7Tk5Tk4Tk2k3k1Tk0Tj9Tj8A090
161.97165A073j7j6Uj78j3Vj2Uj1Vj0VF49
126.1875F40  $$checkpoint
##END=$$ End of RAMAN of 1,1-DCE
##END= $$ end of file