##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=10
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= methane CH4   $$ Beginning of data block 1
##JCAMP-DX= 5.01
##DATA TYPE= IR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:00:32 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMo.net
##$MODELS=
<Models>
<ModelData id="I0" type="MOL">
methane CH4
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  1
    0.6256    0.6256    0.6256 H   0  0  0  0  0  0  0  0  0  2
   -0.6256   -0.6256    0.6256 H   0  0  0  0  0  0  0  0  0  3
    0.6256   -0.6256   -0.6256 H   0  0  0  0  0  0  0  0  0  4
   -0.6256    0.6256   -0.6256 H   0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="1" type="XYZVIB" baseModel="I0" vibrationScale=".2">
5
Model[1]: PATH=Calculation 2;Standard;Energy=-40.19517;Range=M.O.s;NFock==Conv=0.00D+00;E(RHF)=-40.1951719196 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000      0.00000
H       0.62565      0.62565      0.62565
H      -0.62565     -0.62565      0.62565
H       0.62565     -0.62565     -0.62565
H      -0.62565      0.62565     -0.62565
5
Model[2]: FrequencyLabel=T2;ForceConstant=1.5368 mDyne/A;ReducedMass=1.1781 AMU;FreqValue=1487.9434;Frequency=1487.9434 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.2790 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000     -0.09000     -0.09000
H       0.62565      0.62565      0.62565     -0.33001      0.10000      0.10000
H      -0.62565     -0.62565      0.62565      0.00000      0.43000      0.43000
H       0.62565     -0.62565     -0.62565      0.33001      0.10000      0.10000
H      -0.62565      0.62565     -0.62565      0.00000      0.43000      0.43000
5
Model[3]: FrequencyLabel=T2;ForceConstant=1.5368 mDyne/A;ReducedMass=1.1781 AMU;FreqValue=1487.9434;Frequency=1487.9434 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.2790 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.09000     -0.09000
H       0.62565      0.62565      0.62565     -0.00000     -0.43000      0.43000
H      -0.62565     -0.62565      0.62565      0.33001     -0.10000      0.10000
H       0.62565     -0.62565     -0.62565      0.00000     -0.43000      0.43000
H      -0.62565      0.62565     -0.62565     -0.33001     -0.10000      0.10000
5
Model[4]: FrequencyLabel=T2;ForceConstant=1.5368 mDyne/A;ReducedMass=1.1781 AMU;FreqValue=1487.9435;Frequency=1487.9435 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.2790 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.12000     -0.00000     -0.00000
H       0.62565      0.62565      0.62565     -0.37000      0.23001      0.23001
H      -0.62565     -0.62565      0.62565     -0.37000      0.24000     -0.23001
H       0.62565     -0.62565     -0.62565     -0.37000     -0.23001     -0.23001
H      -0.62565      0.62565     -0.62565     -0.37000     -0.23001      0.24000
5
Model[5]: FrequencyLabel=E;ForceConstant=1.7213 mDyne/A;ReducedMass=1.0078 AMU;FreqValue=1702.5955;Frequency=1702.5955 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.00000      0.00000
H       0.62565      0.62565      0.62565      0.41000     -0.20001     -0.20001
H      -0.62565     -0.62565      0.62565     -0.41000      0.20001     -0.20001
H       0.62565     -0.62565     -0.62565      0.41000      0.20001      0.20001
H      -0.62565      0.62565     -0.62565     -0.41000     -0.20001      0.20001
5
Model[6]: FrequencyLabel=E;ForceConstant=1.7213 mDyne/A;ReducedMass=1.0078 AMU;FreqValue=1702.5955;Frequency=1702.5955 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.00000     -0.00000      0.00000
H       0.62565      0.62565      0.62565      0.00000      0.35000     -0.35000
H      -0.62565     -0.62565      0.62565     -0.00000     -0.35000     -0.35000
H       0.62565     -0.62565     -0.62565      0.00000     -0.35000      0.35000
H      -0.62565      0.62565     -0.62565     -0.00000      0.35000      0.35000
5
Model[7]: FrequencyLabel=A1;ForceConstant=6.0699 mDyne/A;ReducedMass=1.0078 AMU;FreqValue=3197.2276;Frequency=3197.2276 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.00000     -0.00000     -0.00000
H       0.62565      0.62565      0.62565      0.29000      0.29000      0.29000
H      -0.62565     -0.62565      0.62565     -0.29000     -0.29000      0.29000
H       0.62565     -0.62565     -0.62565      0.29000     -0.29000     -0.29000
H      -0.62565      0.62565     -0.62565     -0.29000      0.29000     -0.29000
5
Model[8]: FrequencyLabel=T2;ForceConstant=7.0806 mDyne/A;ReducedMass=1.1024 AMU;FreqValue=3301.7466;Frequency=3301.7466 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.8186 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.09000      0.00000      0.00000
H       0.62565      0.62565      0.62565     -0.28000     -0.29000     -0.29000
H      -0.62565     -0.62565      0.62565     -0.28000     -0.29000      0.29000
H       0.62565     -0.62565     -0.62565     -0.28000      0.29000      0.29000
H      -0.62565      0.62565     -0.62565     -0.28000      0.29000     -0.29000
5
Model[9]: FrequencyLabel=T2;ForceConstant=7.0806 mDyne/A;ReducedMass=1.1024 AMU;FreqValue=3301.7466;Frequency=3301.7466 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.8186 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.07000     -0.07000
H       0.62565      0.62565      0.62565      0.00000      0.01000     -0.01000
H      -0.62565     -0.62565      0.62565     -0.41000     -0.40000      0.40000
H       0.62565     -0.62565     -0.62565     -0.00000      0.01000     -0.01000
H      -0.62565      0.62565     -0.62565      0.41000     -0.40000      0.40000
5
Model[10]: FrequencyLabel=T2;ForceConstant=7.0806 mDyne/A;ReducedMass=1.1024 AMU;FreqValue=3301.7466;Frequency=3301.7466 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.8186 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.07000      0.07000
H       0.62565      0.62565      0.62565     -0.41000     -0.40000     -0.40000
H      -0.62565     -0.62565      0.62565      0.00000      0.01000      0.01000
H       0.62565     -0.62565     -0.62565      0.41000     -0.40000     -0.40000
H      -0.62565      0.62565     -0.62565      0.00000      0.01000      0.01000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CH4 (~3300 cm-1)" peakShape="broad" model="1.8" xMax="3330" xMin="3270"    />
<PeakData id="2" title="2-CH4 (~1490 cm-1)" peakShape="broad" model="1.2" xMax="1510" xMin="1470"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.500640E+03
##FIRSTY= 1
##LASTX= 1.287944E+03
##NPOINTS= 2000
##MINY= 1.000000E-04
##MAXY= 1
##XYDATA= (X++(Y..Y))
3500.64A000100%T8j400Uj401j400Xj401j400Xj401j400Yj401j400I60896
3437.5469I59496j400Uj401j400Xj401j400Vk110j163j196j228j263j298I28902
3412.088I27530j412j452j495j539j585j633j682j733j787j843j900I07508
3397.6982I05484k090k157k229k304k381k462k547k635k728k824k926H75170
3383.3083H72028l259l380l508l641l782l930m084m247m417m598m786H23410
3368.919H18215n416n648n894o151o425o712p015p336p674q032q409G34695
3354.5293G25466r674j0144j0641j1164j1717j2300j2914j3559j4238F04165
3342.3533E88470j6473j7283j8121j8988j9877k0781k1695k2607k3503C84774
3330.1772C59595k5914k6541k7025k7328k7404k7208k6693k5816k4546I8252
3318.0015G7458j8370j5682j2858j0057p451n192l380k049j156o11l07A98
3303.6118A29k7kK2N9J29K70N42J036J860L108M833P018R574J2351J5183G3991
3284.7944I4376K2526K4276K5619K6564K7140K7391K7359K7094K6639C55019
3272.6184C80336K4517K3660K2768K1859K0944K0037J9145J8275J7430E85586
3260.4424F01418J5080J4363J3678J3027J2407J1819J1261J0732J0231G23772
3248.2664G33079Q881Q479Q098P736P395P072O764O475O199N939N691H17264
3233.877H22498N022M822M630M449M277M113L956L808L666L531L403H71455
3219.487H74617L051K944K842K745K651K563K477K395K317K242K170I05116
3205.0974I07151J972J911J853J797J743J691J641J593J547J503J460I27281
3190.7078I28660J341J304J269J234J201J170J139J600XJ601J600WJ601I59720
3166.356I61320J600UJ601J600WJ601J600XJ601J600WJ601J976%S364r00I98300
1626.6556I97400r00Tr01r00S0r01r00VK050l15l25l34l43l53l64l74I80454
1595.6624I80057m09m22m35m49m63m77m93n10n26n43n62n81o02o22o44I71652
1576.8451I70961p17p43p71q00q30q63q97r32r70j010j051j096j142j191I56705
1559.1346I55407j356j418j483j553j627j705j788j877j972k073k181I34078
1544.745I31658k552k693k846l009l185l374l578l798m036m293m571H88849
1530.3553H83647n558n946o369o830p333p884q485r146r868j0662j1532G81547
1515.9655G68011j4686j5947j7325j8831k0466k2237k4139k6165k8295E49426
1503.7896E16712l4875l6876l8575l9806m0371m0070l8728l6242l2624A50511
1491.6136A27757j7128j1458n908m82M933J0456J6112K1764K7132L1870B40724
1478.3308B79094L9910M0386L9962L8835L7206L5248L3106L0891K8683F29859
1466.1549F54352K2567K0773J9112J7585J6184J4903J3733J2668J1696H14384
1453.979H24389R270Q599P987P428O916O448O019N626N263M930M624I01840
1439.5894I05921L839L616L409L218L039K874K720K576K443K318K200I40265
1425.1996I42255J893J804J720J640J566J495J429J367J309J252J200I60081
1410.8098I61184J059J017R77R39R03Q69Q36Q06P76P48P21O95O72O48I73476
1393.0994I74081N84N66N47N29N12M96M80M66M51M37M24M12L99L88L76I81514
1374.2821I82314Q00sQ01Q00S2J85%W3A000100
1287.9438A000100  $$checkpoint
##END=$$ End of the data block 1
##TITLE= methane CH4  $$ Beginning of data block 2
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=2
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:02:58 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMO.net
##$MODELS=
<Models>
<ModelData id="R0" type="MOL">
CH4
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  1
    0.6256    0.6256    0.6256 H   0  0  0  0  0  0  0  0  0  2
   -0.6256   -0.6256    0.6256 H   0  0  0  0  0  0  0  0  0  3
    0.6256   -0.6256   -0.6256 H   0  0  0  0  0  0  0  0  0  4
   -0.6256    0.6256   -0.6256 H   0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="2" type="XYZVIB" baseModel="R0" vibrationScale=".2">
5
Model[1]: PATH=Calculation 2;Standard;Energy=-40.19517;Range=M.O.s;NFock==Conv=0.00D+00;E(RHF)=-40.1951719196 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000      0.00000
H       0.62565      0.62565      0.62565
H      -0.62565     -0.62565      0.62565
H       0.62565     -0.62565     -0.62565
H      -0.62565      0.62565     -0.62565
5
Model[2]: FrequencyLabel=T2;ForceConstant=1.5368 mDyne/A;ReducedMass=1.1781 AMU;FreqValue=1487.9434;Frequency=1487.9434 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.2790 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000     -0.09000     -0.09000
H       0.62565      0.62565      0.62565     -0.33001      0.10000      0.10000
H      -0.62565     -0.62565      0.62565      0.00000      0.43000      0.43000
H       0.62565     -0.62565     -0.62565      0.33001      0.10000      0.10000
H      -0.62565      0.62565     -0.62565      0.00000      0.43000      0.43000
5
Model[3]: FrequencyLabel=T2;ForceConstant=1.5368 mDyne/A;ReducedMass=1.1781 AMU;FreqValue=1487.9434;Frequency=1487.9434 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.2790 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.09000     -0.09000
H       0.62565      0.62565      0.62565     -0.00000     -0.43000      0.43000
H      -0.62565     -0.62565      0.62565      0.33001     -0.10000      0.10000
H       0.62565     -0.62565     -0.62565      0.00000     -0.43000      0.43000
H      -0.62565      0.62565     -0.62565     -0.33001     -0.10000      0.10000
5
Model[4]: FrequencyLabel=T2;ForceConstant=1.5368 mDyne/A;ReducedMass=1.1781 AMU;FreqValue=1487.9435;Frequency=1487.9435 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.2790 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.12000     -0.00000     -0.00000
H       0.62565      0.62565      0.62565     -0.37000      0.23001      0.23001
H      -0.62565     -0.62565      0.62565     -0.37000      0.24000     -0.23001
H       0.62565     -0.62565     -0.62565     -0.37000     -0.23001     -0.23001
H      -0.62565      0.62565     -0.62565     -0.37000     -0.23001      0.24000
5
Model[5]: FrequencyLabel=E;ForceConstant=1.7213 mDyne/A;ReducedMass=1.0078 AMU;FreqValue=1702.5955;Frequency=1702.5955 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.00000      0.00000
H       0.62565      0.62565      0.62565      0.41000     -0.20001     -0.20001
H      -0.62565     -0.62565      0.62565     -0.41000      0.20001     -0.20001
H       0.62565     -0.62565     -0.62565      0.41000      0.20001      0.20001
H      -0.62565      0.62565     -0.62565     -0.41000     -0.20001      0.20001
5
Model[6]: FrequencyLabel=E;ForceConstant=1.7213 mDyne/A;ReducedMass=1.0078 AMU;FreqValue=1702.5955;Frequency=1702.5955 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.00000     -0.00000      0.00000
H       0.62565      0.62565      0.62565      0.00000      0.35000     -0.35000
H      -0.62565     -0.62565      0.62565     -0.00000     -0.35000     -0.35000
H       0.62565     -0.62565     -0.62565      0.00000     -0.35000      0.35000
H      -0.62565      0.62565     -0.62565     -0.00000      0.35000      0.35000
5
Model[7]: FrequencyLabel=A1;ForceConstant=6.0699 mDyne/A;ReducedMass=1.0078 AMU;FreqValue=3197.2276;Frequency=3197.2276 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.00000     -0.00000     -0.00000
H       0.62565      0.62565      0.62565      0.29000      0.29000      0.29000
H      -0.62565     -0.62565      0.62565     -0.29000     -0.29000      0.29000
H       0.62565     -0.62565     -0.62565      0.29000     -0.29000     -0.29000
H      -0.62565      0.62565     -0.62565     -0.29000      0.29000     -0.29000
5
Model[8]: FrequencyLabel=T2;ForceConstant=7.0806 mDyne/A;ReducedMass=1.1024 AMU;FreqValue=3301.7466;Frequency=3301.7466 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.8186 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.09000      0.00000      0.00000
H       0.62565      0.62565      0.62565     -0.28000     -0.29000     -0.29000
H      -0.62565     -0.62565      0.62565     -0.28000     -0.29000      0.29000
H       0.62565     -0.62565     -0.62565     -0.28000      0.29000      0.29000
H      -0.62565      0.62565     -0.62565     -0.28000      0.29000     -0.29000
5
Model[9]: FrequencyLabel=T2;ForceConstant=7.0806 mDyne/A;ReducedMass=1.1024 AMU;FreqValue=3301.7466;Frequency=3301.7466 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.8186 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.07000     -0.07000
H       0.62565      0.62565      0.62565      0.00000      0.01000     -0.01000
H      -0.62565     -0.62565      0.62565     -0.41000     -0.40000      0.40000
H       0.62565     -0.62565     -0.62565     -0.00000      0.01000     -0.01000
H      -0.62565      0.62565     -0.62565      0.41000     -0.40000      0.40000
5
Model[10]: FrequencyLabel=T2;ForceConstant=7.0806 mDyne/A;ReducedMass=1.1024 AMU;FreqValue=3301.7466;Frequency=3301.7466 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.8186 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.07000      0.07000
H       0.62565      0.62565      0.62565     -0.41000     -0.40000     -0.40000
H      -0.62565     -0.62565      0.62565      0.00000      0.01000      0.01000
H       0.62565     -0.62565     -0.62565      0.41000     -0.40000     -0.40000
H      -0.62565      0.62565     -0.62565      0.00000      0.01000      0.01000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="Raman" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CH4 (~3300 cm-1)" peakShape="broad" model="2.8" xMax="3330" xMin="3270"    />
<PeakData id="2" title="2-CH4 (~3200 cm-1)" peakShape="broad" model="2.7" xMax="3220" xMin="3180"    />
<PeakData id="3" title="3-CH4 (~1700 cm-1)" peakShape="broad" model="2.5" xMax="1720" xMin="1680"    />
<PeakData id="4" title="4-CH4 (~1490 cm-1)" peakShape="broad" model="2.2" xMax="1510" xMin="1470"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 9.407402E-07
##FIRSTX= 3.500640E+03
##FIRSTY= 0
##LASTX= 1.287943E+03
##NPOINTS= 2000
##MINY= 0
##MAXY= 9.407402E-01
##XYDATA= (X++(Y..Y))
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1287.9434@  $$checkpoint
##END=$$ End of the data block 2
##TITLE= chloromethane CH3Cl $$ Beginning of data block 5
##JCAMP-DX= 5.01
##DATA TYPE= IR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:00:32 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMo.net
##$MODELS=
<Models>
<ModelData id="I1" type="MOL">
chloromethane CClH3
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000   -1.1276 C   0  0  0  0  0  0  0  0  0  1
    0.0000    0.0000    0.6572 Cl  0  0  0  0  0  0  0  0  0  2
    0.0000    1.0224   -1.4689 H   0  0  0  0  0  0  0  0  0  3
   -0.8854   -0.5112   -1.4689 H   0  0  0  0  0  0  0  0  0  4
    0.8854   -0.5112   -1.4689 H   0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="3" type="XYZVIB" baseModel="I1" vibrationScale=".2">
5
Model[1]: PATH=Calculation 2;Standard;Energy=-499.09314;Range=M.O.s;NFock==Conv=0.21D-09;E(RHF)=-499.093152586 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000     -1.12760
Cl      0.00000      0.00000      0.65720
H       0.00000      1.02243     -1.46893
H      -0.88545     -0.51122     -1.46893
H       0.88545     -0.51122     -1.46893
5
Model[2]: FrequencyLabel=A1;ForceConstant=2.5598 mDyne/A;ReducedMass=7.0998 AMU;FreqValue=782.2599;Frequency=782.2599 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.1784 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000     -0.00000      0.61000
Cl      0.00000      0.00000      0.65720     -0.00000     -0.00000     -0.25000
H       0.00000      1.02243     -1.46893     -0.00000     -0.05000      0.43000
H      -0.88545     -0.51122     -1.46893      0.04000      0.03000      0.43000
H       0.88545     -0.51122     -1.46893     -0.04000      0.03000      0.43000
5
Model[3]: FrequencyLabel=E;ForceConstant=0.8908 mDyne/A;ReducedMass=1.1671 AMU;FreqValue=1138.1641;Frequency=1138.1641 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.3496 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.00000     -0.11000     -0.00000
Cl      0.00000      0.00000      0.65720      0.00000      0.02000      0.00000
H       0.00000      1.02243     -1.46893      0.00000      0.13000      0.75000
H      -0.88545     -0.51122     -1.46893     -0.06000      0.23001     -0.38000
H       0.88545     -0.51122     -1.46893      0.06000      0.23001     -0.38000
5
Model[4]: FrequencyLabel=E;ForceConstant=0.8908 mDyne/A;ReducedMass=1.1671 AMU;FreqValue=1138.1641;Frequency=1138.1641 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.3496 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.11000      0.00000      0.00000
Cl      0.00000      0.00000      0.65720      0.02000     -0.00000     -0.00000
H       0.00000      1.02243     -1.46893      0.27001     -0.00000     -0.00000
H      -0.88545     -0.51122     -1.46893      0.16000     -0.06000     -0.65000
H       0.88545     -0.51122     -1.46893      0.16000      0.06000      0.65000
5
Model[5]: FrequencyLabel=A1;ForceConstant=1.5802 mDyne/A;ReducedMass=1.1338 AMU;FreqValue=1538.0455;Frequency=1538.0455 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=30.1864 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.00000      0.00000     -0.11000
Cl      0.00000      0.00000      0.65720      0.00000      0.00000     -0.01000
H       0.00000      1.02243     -1.46893      0.00000      0.20001      0.54000
H      -0.88545     -0.51122     -1.46893     -0.17000     -0.10000      0.54000
H       0.88545     -0.51122     -1.46893      0.17000     -0.10000      0.54000
5
Model[6]: FrequencyLabel=E;ForceConstant=1.6503 mDyne/A;ReducedMass=1.0556 AMU;FreqValue=1628.9427;Frequency=1628.9427 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=4.7647 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.07000     -0.00000     -0.00000
Cl      0.00000      0.00000      0.65720     -0.00000     -0.00000      0.00000
H       0.00000      1.02243     -1.46893      0.74000     -0.00000     -0.00000
H      -0.88545     -0.51122     -1.46893      0.07000     -0.38000      0.27001
H       0.88545     -0.51122     -1.46893      0.07000      0.38000     -0.27001
5
Model[7]: FrequencyLabel=E;ForceConstant=1.6503 mDyne/A;ReducedMass=1.0556 AMU;FreqValue=1628.9427;Frequency=1628.9427 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=4.7647 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000     -0.07000     -0.00000
Cl      0.00000      0.00000      0.65720      0.00000     -0.00000      0.00000
H       0.00000      1.02243     -1.46893     -0.00000     -0.15001     -0.31000
H      -0.88545     -0.51122     -1.46893     -0.38000      0.52000      0.16000
H       0.88545     -0.51122     -1.46893      0.38000      0.52000      0.16000
5
Model[8]: FrequencyLabel=A1;ForceConstant=6.4615 mDyne/A;ReducedMass=1.0272 AMU;FreqValue=3267.4742;Frequency=3267.4742 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=33.3068 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000      0.00000      0.04000
Cl      0.00000      0.00000      0.65720      0.00000      0.00000      0.00000
H       0.00000      1.02243     -1.46893      0.00000      0.55000     -0.17000
H      -0.88545     -0.51122     -1.46893     -0.48000     -0.28000     -0.17000
H       0.88545     -0.51122     -1.46893      0.48000     -0.28000     -0.17000
5
Model[9]: FrequencyLabel=E;ForceConstant=7.4335 mDyne/A;ReducedMass=1.1102 AMU;FreqValue=3371.1227;Frequency=3371.1227 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=9.8409 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.10000     -0.00000      0.00000
Cl      0.00000      0.00000      0.65720      0.00000      0.00000     -0.00000
H       0.00000      1.02243     -1.46893     -0.02000      0.00000     -0.00000
H      -0.88545     -0.51122     -1.46893      0.58000      0.34000      0.21000
H       0.88545     -0.51122     -1.46893      0.58000     -0.34000     -0.21000
5
Model[10]: FrequencyLabel=E;ForceConstant=7.4335 mDyne/A;ReducedMass=1.1102 AMU;FreqValue=3371.1227;Frequency=3371.1227 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=9.8409 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000     -0.10000      0.00000
Cl      0.00000      0.00000      0.65720     -0.00000      0.00000     -0.00000
H       0.00000      1.02243     -1.46893      0.00000      0.78000     -0.24000
H      -0.88545     -0.51122     -1.46893      0.34000      0.18001      0.12000
H       0.88545     -0.51122     -1.46893     -0.34000      0.18001      0.12000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CClH3 (~3370 cm-1)" peakShape="broad" model="3.10" xMax="3390" xMin="3350"    />
<PeakData id="2" title="2-CClH3 (~3270 cm-1)" peakShape="broad" model="3.9" xMax="3290" xMin="3250"    />
<PeakData id="3" title="3-CClH3 (~1630 cm-1)" peakShape="broad" model="3.7" xMax="1650" xMin="1610"    />
<PeakData id="4" title="4-CClH3 (~1540 cm-1)" peakShape="broad" model="3.6" xMax="1560" xMin="1520"    />
<PeakData id="5" title="5-CClH3 (~1140 cm-1)" peakShape="broad" model="3.4" xMax="1160" xMin="1120"    />
<PeakData id="6" title="6-CClH3 (~780 cm-1)" peakShape="broad" model="3.3" xMax="800" xMin="760" />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.571123E+03
##FIRSTY= 1
##LASTX= 5.822599E+02
##NPOINTS= 2001
##MINY= 1.000000E-04
##MAXY= 1
##XYDATA= (X++(Y..Y))
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667.4425I33752J616J559J504O1669%W1A000100
582.2599A000100  $$checkpoint
##END=$$ End of the data block 5
##TITLE= chloromethane CH3Cl   $$ Beginning of data block 6
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:02:58 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMO.net
##$MODELS=
<Models>
<ModelData id="R1" type="MOL">
CH3Cl
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000   -1.1276 C   0  0  0  0  0  0  0  0  0  1
    0.0000    0.0000    0.6572 Cl  0  0  0  0  0  0  0  0  0  2
    0.0000    1.0224   -1.4689 H   0  0  0  0  0  0  0  0  0  3
   -0.8854   -0.5112   -1.4689 H   0  0  0  0  0  0  0  0  0  4
    0.8854   -0.5112   -1.4689 H   0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="4" type="XYZVIB" baseModel="R1" vibrationScale=".2">
5
Model[1]: PATH=Calculation 2;Standard;Energy=-499.09314;Range=M.O.s;NFock==Conv=0.21D-09;E(RHF)=-499.093152586 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000     -1.12760
Cl      0.00000      0.00000      0.65720
H       0.00000      1.02243     -1.46893
H      -0.88545     -0.51122     -1.46893
H       0.88545     -0.51122     -1.46893
5
Model[2]: FrequencyLabel=A1;ForceConstant=2.5598 mDyne/A;ReducedMass=7.0998 AMU;FreqValue=782.2599;Frequency=782.2599 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.1784 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000     -0.00000      0.61000
Cl      0.00000      0.00000      0.65720     -0.00000     -0.00000     -0.25000
H       0.00000      1.02243     -1.46893     -0.00000     -0.05000      0.43000
H      -0.88545     -0.51122     -1.46893      0.04000      0.03000      0.43000
H       0.88545     -0.51122     -1.46893     -0.04000      0.03000      0.43000
5
Model[3]: FrequencyLabel=E;ForceConstant=0.8908 mDyne/A;ReducedMass=1.1671 AMU;FreqValue=1138.1641;Frequency=1138.1641 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.3496 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.00000     -0.11000     -0.00000
Cl      0.00000      0.00000      0.65720      0.00000      0.02000      0.00000
H       0.00000      1.02243     -1.46893      0.00000      0.13000      0.75000
H      -0.88545     -0.51122     -1.46893     -0.06000      0.23001     -0.38000
H       0.88545     -0.51122     -1.46893      0.06000      0.23001     -0.38000
5
Model[4]: FrequencyLabel=E;ForceConstant=0.8908 mDyne/A;ReducedMass=1.1671 AMU;FreqValue=1138.1641;Frequency=1138.1641 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.3496 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.11000      0.00000      0.00000
Cl      0.00000      0.00000      0.65720      0.02000     -0.00000     -0.00000
H       0.00000      1.02243     -1.46893      0.27001     -0.00000     -0.00000
H      -0.88545     -0.51122     -1.46893      0.16000     -0.06000     -0.65000
H       0.88545     -0.51122     -1.46893      0.16000      0.06000      0.65000
5
Model[5]: FrequencyLabel=A1;ForceConstant=1.5802 mDyne/A;ReducedMass=1.1338 AMU;FreqValue=1538.0455;Frequency=1538.0455 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=30.1864 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.00000      0.00000     -0.11000
Cl      0.00000      0.00000      0.65720      0.00000      0.00000     -0.01000
H       0.00000      1.02243     -1.46893      0.00000      0.20001      0.54000
H      -0.88545     -0.51122     -1.46893     -0.17000     -0.10000      0.54000
H       0.88545     -0.51122     -1.46893      0.17000     -0.10000      0.54000
5
Model[6]: FrequencyLabel=E;ForceConstant=1.6503 mDyne/A;ReducedMass=1.0556 AMU;FreqValue=1628.9427;Frequency=1628.9427 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=4.7647 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.07000     -0.00000     -0.00000
Cl      0.00000      0.00000      0.65720     -0.00000     -0.00000      0.00000
H       0.00000      1.02243     -1.46893      0.74000     -0.00000     -0.00000
H      -0.88545     -0.51122     -1.46893      0.07000     -0.38000      0.27001
H       0.88545     -0.51122     -1.46893      0.07000      0.38000     -0.27001
5
Model[7]: FrequencyLabel=E;ForceConstant=1.6503 mDyne/A;ReducedMass=1.0556 AMU;FreqValue=1628.9427;Frequency=1628.9427 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=4.7647 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000     -0.07000     -0.00000
Cl      0.00000      0.00000      0.65720      0.00000     -0.00000      0.00000
H       0.00000      1.02243     -1.46893     -0.00000     -0.15001     -0.31000
H      -0.88545     -0.51122     -1.46893     -0.38000      0.52000      0.16000
H       0.88545     -0.51122     -1.46893      0.38000      0.52000      0.16000
5
Model[8]: FrequencyLabel=A1;ForceConstant=6.4615 mDyne/A;ReducedMass=1.0272 AMU;FreqValue=3267.4742;Frequency=3267.4742 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=33.3068 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000      0.00000      0.04000
Cl      0.00000      0.00000      0.65720      0.00000      0.00000      0.00000
H       0.00000      1.02243     -1.46893      0.00000      0.55000     -0.17000
H      -0.88545     -0.51122     -1.46893     -0.48000     -0.28000     -0.17000
H       0.88545     -0.51122     -1.46893      0.48000     -0.28000     -0.17000
5
Model[9]: FrequencyLabel=E;ForceConstant=7.4335 mDyne/A;ReducedMass=1.1102 AMU;FreqValue=3371.1227;Frequency=3371.1227 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=9.8409 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760     -0.10000     -0.00000      0.00000
Cl      0.00000      0.00000      0.65720      0.00000      0.00000     -0.00000
H       0.00000      1.02243     -1.46893     -0.02000      0.00000     -0.00000
H      -0.88545     -0.51122     -1.46893      0.58000      0.34000      0.21000
H       0.88545     -0.51122     -1.46893      0.58000     -0.34000     -0.21000
5
Model[10]: FrequencyLabel=E;ForceConstant=7.4335 mDyne/A;ReducedMass=1.1102 AMU;FreqValue=3371.1227;Frequency=3371.1227 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=9.8409 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000     -1.12760      0.00000     -0.10000      0.00000
Cl      0.00000      0.00000      0.65720     -0.00000      0.00000     -0.00000
H       0.00000      1.02243     -1.46893      0.00000      0.78000     -0.24000
H      -0.88545     -0.51122     -1.46893      0.34000      0.18001      0.12000
H       0.88545     -0.51122     -1.46893     -0.34000      0.18001      0.12000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="Raman" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CClH3 (~3410 cm-1)" peakShape="broad" model="4.10" xMax="3440" xMin="3380"    />
<PeakData id="2" title="2-CClH3 (~1400 cm-1)" peakShape="broad" model="4.9" xMax="1420" xMin="1400"    />
<PeakData id="3" title="3-CClH3 (~875 cm-1)" peakShape="broad" model="4.8" xMax="890" xMin="860"    />
<PeakData id="4" title="4-CClH3 (~730 cm-1)" peakShape="broad" model="4.7" xMax="745" xMin="715"    />
<PeakData id="5" title="5-CClH3 (~405 cm-1)" peakShape="broad" model="4.4" xMax="420" xMin="390"    />
<PeakData id="6" title="6-CClH3 (~290 cm-1)" peakShape="broad" model="4.3" xMax="305" xMin="275"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 8.555580E-07
##FIRSTX= 3.555197E+03
##FIRSTY= 0
##LASTX= 1.386623E+02
##NPOINTS= 2000
##MINY= 0
##MAXY= 8.555580E-01
##XYDATA= (X++(Y..Y))
3555.1973@%U3P022K74K91L08L27L48L71L95M22M51M82N18N56N98O45A3704
3469.7412A4458Q17Q88R68J056J156J270J397J544J710J902K123K379C4345
3445.8135C7371L439L928M514N218O074P123Q421J0040J2088J4702J8084A53509
3423.595A81875L6203M6753O0932P9641J03019J28400J46287J36970A000000
3406.5037I83889j03597j44367j42424j20518r5168p3177n5982m3059A72135
3389.4124A45812k0970j6913j3800j1385r486p978o766n784m980m316C9670
3368.903C6370k910k577k293k049j839j655j495j355j232j124j026r42A5009
3344.9753A4212p34o80o30n84n43n07m72m41m13l87l63l42l21l02k85F938
3315.9202@%S068J351N2N6O0O2O7P2P6Q1Q7R2J00J07J15J24J34J45J57C109
1456.3954C295K03K22K45K68K97L29L66M08M58N15N82O61P56Q68J004A1645
1427.3403A3015J620J931K325K828L478M329N456O963Q993J1719J5319I7790
1405.1217A22487K8137K6345J5372l099j9926k7768k7394k3180j8305E8594
1386.3214D7827q282o436n063m034l253k654k190j825j534j301j113r58H354
1362.3937G630o35n59m96m41l94l54l18k88k60k37k16j98j81j66j53j42B462
1331.6295B340j12j04r8r1q5p9p4p0o6o2n8n5n1j335%T00K106Q2Q7R3B466
955.6226B570J11J19J26J35J45J55J67J80J93K09K26K45K66K90L17L47F182
924.85846F601M63N13N70O37P13Q03R08J031J178J353J565J822K136K525B5830
897.5125B9455M409N423O750Q507J0857J4021J8273K3885L0895L8506B34852
877.00305B75929K3968m832l1068m3295m2713l6143k8540k1946j6789F1658
858.2027E1623p894o289n072m139l414k845k393k029j734j494j294j129A0907
834.27496A0035p73o88o15n51m96m49m06R85k84k52k23j96j72j49j28E531
805.2199E443p0n2l5j7JJ8L7N5P5R6J18J42j836K70K97L30L67M09M59F623
769.3283G207O63P57Q71J006J172J373J624J936K331K835L488M340N470D2055
743.6915E1071J1750J5358J9867K4761K8210K6414J5411l106j9978k7840A14452
723.18207I1211j8352j4112j0796q303o453n076m044l262k661k195j830A2589
700.96344A1284j115r61q32p26o36n61m97m43l95l54l19k89k61k38k16C243
671.9084C061j67j53j42j31j21j13j05r8r1q5p9p5p0o6o2n8n5n2j338@
636.01685@%Z3Q60L4L5L8M0M3M5M9N1N5O0O3O8P3P9Q6R2J00J09J18J30B369
454.84988B525J71J89K10K33K60K91L28L71M21M81N53O39P44Q73J031A0550
425.7948A2031J800K215K757L475M434N727P464R755J2619J5728J7919A12701
403.57623A22491j974j2690j7683j7446j4762j1657q964o857n274m099A7861
383.06674A5292k072j690n20j128r41p90o68n67m82m12l52l00k55k17D716
355.7208D566j23r6p2m9k7oJ7L8O1Q4J09J36J65J98K34K76L23L77M42G171
319.82922G779P18Q50J014J217O56J832K252K804L533M510N824P590R920F3332
294.1924G9326J8222J7062R955k007j2904j7983j7742j5012j1854r116C0974
273.68295B5610m168l279k612k107j719j418j182r93q43p21o20n38m68D530
248.04611D168l21k86k55k29k06j86j69j54j40j27j18j07j00r1q5p8p3A375
215.5728A312n9n5n1m8m5m3m0l8l5l4q64%U2@
138.6623@  $$checkpoint
##END=$$ End of the data block 4
##TITLE= dichloromethane CH2Cl2 $$ Beginning of data block 5
##JCAMP-DX= 5.01
##DATA TYPE= IR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=5
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:00:32 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMo.net
##$MODELS=
<Models>
<ModelData id="I2" type="MOL">
dichloromethane CH2Cl2
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.7615 C   0  0  0  0  0  0  0  0  0  1
    0.8900    0.0000    1.3691 H   0  0  0  0  0  0  0  0  0  2
    0.0000    1.4729   -0.2149 Cl  0  0  0  0  0  0  0  0  0  3
   -0.8900    0.0000    1.3691 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.4729   -0.2149 Cl  0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="5" type="XYZVIB" baseModel="I2" vibrationScale=".2">
5
Model[1]: PATH=Calculation 1;Input;Energy=NaN;NFock==Conv=0.50D-08;E(RHF)=-957.984015823 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.76151
H       0.88548      0.00000      1.36914
Cl      0.00000      1.47291     -0.21492
H      -0.88548      0.00000      1.36914
Cl     -0.00000     -1.47291     -0.21492
5
Model[2]: FrequencyLabel=A1;ForceConstant=1.1009 mDyne/A;ReducedMass=19.2176 AMU;FreqValue=311.8229;Frequency=311.8229 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.8638 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.00000     -0.42000
H       0.88548     -0.00000      1.36914     -0.01000      0.00000     -0.42000
Cl      0.00000      1.47291     -0.21492      0.00000      0.48000      0.08000
H      -0.88548      0.00000      1.36914      0.01000     -0.00000     -0.42000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.48000      0.08000
5
Model[3]: FrequencyLabel=A1;ForceConstant=2.5838 mDyne/A;ReducedMass=7.2901 AMU;FreqValue=775.5988;Frequency=775.5988 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=21.4163 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.00000      0.00000      0.62000
H       0.88548     -0.00000      1.36914      0.07000     -0.00000      0.52000
Cl      0.00000      1.47291     -0.21492     -0.00000      0.13000     -0.12000
H      -0.88548      0.00000      1.36914     -0.07000      0.00000      0.52000
Cl     -0.00000     -1.47291     -0.21492      0.00000     -0.13000     -0.12000
5
Model[4]: FrequencyLabel=B2;ForceConstant=3.2430 mDyne/A;ReducedMass=7.7090 AMU;FreqValue=844.9850;Frequency=844.9850 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=154.7649 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.00000      0.67000     -0.00000
H       0.88548     -0.00000      1.36914     -0.00000      0.50000      0.00000
Cl      0.00000      1.47291     -0.21492     -0.00000     -0.13000      0.09000
H      -0.88548      0.00000      1.36914     -0.00000      0.50000     -0.00000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.13000     -0.09000
5
Model[5]: FrequencyLabel=B1;ForceConstant=0.7902 mDyne/A;ReducedMass=1.3545 AMU;FreqValue=995.0310;Frequency=995.0310 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.8552 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.17000     -0.00000     -0.00000
H       0.88548     -0.00000      1.36914     -0.26000      0.00000      0.65000
Cl      0.00000      1.47291     -0.21492     -0.02000      0.00000     -0.00000
H      -0.88548      0.00000      1.36914     -0.26000      0.00000     -0.65000
Cl     -0.00000     -1.47291     -0.21492     -0.02000      0.00000      0.00000
5
Model[6]: FrequencyLabel=A2;ForceConstant=1.0386 mDyne/A;ReducedMass=1.0180 AMU;FreqValue=1315.8865;Frequency=1315.8865 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.00000      0.00000      0.00000
H       0.88548     -0.00000      1.36914      0.00000      0.71000     -0.00000
Cl      0.00000      1.47291     -0.21492      0.01000     -0.00000     -0.00000
H      -0.88548      0.00000      1.36914     -0.00000     -0.71000     -0.00000
Cl     -0.00000     -1.47291     -0.21492     -0.01000      0.00000     -0.00000
5
Model[7]: FrequencyLabel=B2;ForceConstant=1.3952 mDyne/A;ReducedMass=1.1247 AMU;FreqValue=1451.0435;Frequency=1451.0435 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=73.4247 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.10000      0.00000
H       0.88548     -0.00000      1.36914      0.00000      0.70000     -0.00000
Cl      0.00000      1.47291     -0.21492      0.00000     -0.00000      0.01000
H      -0.88548      0.00000      1.36914      0.00000      0.70000      0.00000
Cl     -0.00000     -1.47291     -0.21492      0.00000     -0.00000     -0.01000
5
Model[8]: FrequencyLabel=A1;ForceConstant=1.6633 mDyne/A;ReducedMass=1.0770 AMU;FreqValue=1619.0406;Frequency=1619.0406 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.5552 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.00000     -0.08000
H       0.88548     -0.00000      1.36914     -0.42000      0.00000      0.57000
Cl      0.00000      1.47291     -0.21492      0.00000      0.00000     -0.00000
H      -0.88548      0.00000      1.36914      0.42000     -0.00000      0.57000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.00000     -0.00000
5
Model[9]: FrequencyLabel=A1;ForceConstant=6.9271 mDyne/A;ReducedMass=1.0552 AMU;FreqValue=3338.0477;Frequency=3338.0477 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=12.3040 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.00000     -0.07000
H       0.88548     -0.00000      1.36914      0.59000      0.00000      0.38000
Cl      0.00000      1.47291     -0.21492      0.00000      0.00000      0.00000
H      -0.88548      0.00000      1.36914     -0.59000     -0.00000      0.38000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.00000      0.00000
5
Model[10]: FrequencyLabel=B1;ForceConstant=7.6996 mDyne/A;ReducedMass=1.1171 AMU;FreqValue=3420.2274;Frequency=3420.2274 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.4589 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.10000     -0.00000      0.00000
H       0.88548     -0.00000      1.36914      0.58000      0.00000      0.39000
Cl      0.00000      1.47291     -0.21492      0.00000      0.00000     -0.00000
H      -0.88548      0.00000      1.36914      0.58000      0.00000     -0.39000
Cl     -0.00000     -1.47291     -0.21492      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-(~3338 cm-1)" peakShape="broad" model="5.9" xMax="3370" xMin="3300"    />
<PeakData id="2" title="2-(~1450 cm-1)" peakShape="broad" model="5.7" xMax="1470" xMin="1430"    />
<PeakData id="3" title="3-(~844 cm-1)" peakShape="broad" model="5.4" xMax="870" xMin="820"    />
<PeakData id="4" title="3-(~775 cm-1)" peakShape="broad" model="5.3" xMax="795" xMin="755"    />
<PeakData id="5" title="3-(~300 cm-1)" peakShape="broad" model="5.3" xMax="315" xMin="285"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.618473E+03
##FIRSTY= 1
##LASTX= 1.118228E+02
##NPOINTS= 2000
##MINY= 1.000000E-04
##MAXY= 1
##XYDATA= (X++(Y..Y))
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111.8228A000100  $$checkpoint
##END=$$ End of the data block 5
##TITLE= dichloromethane CH2Cl2 $$ Beginning of data block 6
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=6
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:02:58 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMO.net
##$MODELS=
<Models>
<ModelData id="R2" type="MOL">
CH2Cl2
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.7615 C   0  0  0  0  0  0  0  0  0  1
    0.8900    0.0000    1.3691 H   0  0  0  0  0  0  0  0  0  2
    0.0000    1.4729   -0.2149 Cl  0  0  0  0  0  0  0  0  0  3
   -0.8900    0.0000    1.3691 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.4729   -0.2149 Cl  0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="6" type="XYZVIB" baseModel="R2" vibrationScale=".2">
5
Model[1]: PATH=Calculation 1;Input;Energy=NaN;NFock==Conv=0.50D-08;E(RHF)=-957.984015823 A.U.;PATH=Calculation 1;Input
C       0.00000     -0.00000      0.76151
H       0.88548     -0.00000      1.36914
Cl      0.00000      1.47291     -0.21492
H      -0.88548      0.00000      1.36914
Cl     -0.00000     -1.47291     -0.21492
5
Model[2]: FrequencyLabel=A1;ForceConstant=1.1009 mDyne/A;ReducedMass=19.2176 AMU;FreqValue=311.8229;Frequency=311.8229 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.8638 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.00000     -0.42000
H       0.88548     -0.00000      1.36914     -0.01000      0.00000     -0.42000
Cl      0.00000      1.47291     -0.21492      0.00000      0.48000      0.08000
H      -0.88548      0.00000      1.36914      0.01000     -0.00000     -0.42000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.48000      0.08000
5
Model[3]: FrequencyLabel=A1;ForceConstant=2.5838 mDyne/A;ReducedMass=7.2901 AMU;FreqValue=775.5988;Frequency=775.5988 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=21.4163 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.00000      0.00000      0.62000
H       0.88548     -0.00000      1.36914      0.07000     -0.00000      0.52000
Cl      0.00000      1.47291     -0.21492     -0.00000      0.13000     -0.12000
H      -0.88548      0.00000      1.36914     -0.07000      0.00000      0.52000
Cl     -0.00000     -1.47291     -0.21492      0.00000     -0.13000     -0.12000
5
Model[4]: FrequencyLabel=B2;ForceConstant=3.2430 mDyne/A;ReducedMass=7.7090 AMU;FreqValue=844.9850;Frequency=844.9850 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=154.7649 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.00000      0.67000     -0.00000
H       0.88548     -0.00000      1.36914     -0.00000      0.50000      0.00000
Cl      0.00000      1.47291     -0.21492     -0.00000     -0.13000      0.09000
H      -0.88548      0.00000      1.36914     -0.00000      0.50000     -0.00000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.13000     -0.09000
5
Model[5]: FrequencyLabel=B1;ForceConstant=0.7902 mDyne/A;ReducedMass=1.3545 AMU;FreqValue=995.0310;Frequency=995.0310 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.8552 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.17000     -0.00000     -0.00000
H       0.88548     -0.00000      1.36914     -0.26000      0.00000      0.65000
Cl      0.00000      1.47291     -0.21492     -0.02000      0.00000     -0.00000
H      -0.88548      0.00000      1.36914     -0.26000      0.00000     -0.65000
Cl     -0.00000     -1.47291     -0.21492     -0.02000      0.00000      0.00000
5
Model[6]: FrequencyLabel=A2;ForceConstant=1.0386 mDyne/A;ReducedMass=1.0180 AMU;FreqValue=1315.8865;Frequency=1315.8865 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151      0.00000      0.00000      0.00000
H       0.88548     -0.00000      1.36914      0.00000      0.71000     -0.00000
Cl      0.00000      1.47291     -0.21492      0.01000     -0.00000     -0.00000
H      -0.88548      0.00000      1.36914     -0.00000     -0.71000     -0.00000
Cl     -0.00000     -1.47291     -0.21492     -0.01000      0.00000     -0.00000
5
Model[7]: FrequencyLabel=B2;ForceConstant=1.3952 mDyne/A;ReducedMass=1.1247 AMU;FreqValue=1451.0435;Frequency=1451.0435 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=73.4247 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.10000      0.00000
H       0.88548     -0.00000      1.36914      0.00000      0.70000     -0.00000
Cl      0.00000      1.47291     -0.21492      0.00000     -0.00000      0.01000
H      -0.88548      0.00000      1.36914      0.00000      0.70000      0.00000
Cl     -0.00000     -1.47291     -0.21492      0.00000     -0.00000     -0.01000
5
Model[8]: FrequencyLabel=A1;ForceConstant=1.6633 mDyne/A;ReducedMass=1.0770 AMU;FreqValue=1619.0406;Frequency=1619.0406 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.5552 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.00000     -0.08000
H       0.88548     -0.00000      1.36914     -0.42000      0.00000      0.57000
Cl      0.00000      1.47291     -0.21492      0.00000      0.00000     -0.00000
H      -0.88548      0.00000      1.36914      0.42000     -0.00000      0.57000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.00000     -0.00000
5
Model[9]: FrequencyLabel=A1;ForceConstant=6.9271 mDyne/A;ReducedMass=1.0552 AMU;FreqValue=3338.0477;Frequency=3338.0477 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=12.3040 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.00000     -0.00000     -0.07000
H       0.88548     -0.00000      1.36914      0.59000      0.00000      0.38000
Cl      0.00000      1.47291     -0.21492      0.00000      0.00000      0.00000
H      -0.88548      0.00000      1.36914     -0.59000     -0.00000      0.38000
Cl     -0.00000     -1.47291     -0.21492     -0.00000     -0.00000      0.00000
5
Model[10]: FrequencyLabel=B1;ForceConstant=7.6996 mDyne/A;ReducedMass=1.1171 AMU;FreqValue=3420.2274;Frequency=3420.2274 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.4589 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000     -0.00000      0.76151     -0.10000     -0.00000      0.00000
H       0.88548     -0.00000      1.36914      0.58000      0.00000      0.39000
Cl      0.00000      1.47291     -0.21492      0.00000      0.00000     -0.00000
H      -0.88548      0.00000      1.36914      0.58000      0.00000     -0.39000
Cl     -0.00000     -1.47291     -0.21492      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="Raman" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CH2Cl2 (~3420 cm-1)" peakShape="broad" model="6.10" xMax="3450" xMin="3390"    />
<PeakData id="2" title="2-CH2Cl2 (~3340 cm-1)" peakShape="broad" model="6.9" xMax="3360" xMin="3320"    />
<PeakData id="3" title="3-CH2Cl2 (~1620 cm-1)" peakShape="broad" model="6.8" xMax="1640" xMin="1600"    />
<PeakData id="4" title="4-CH2Cl2 (~1450 cm-1)" peakShape="broad" model="6.7" xMax="1470" xMin="1430"    />
<PeakData id="5" title="5-CH2Cl2 (~1315 cm-1)" peakShape="broad" model="6.6" xMax="1330" xMin="1300"    />
<PeakData id="6" title="6-CH2Cl2 (~995 cm-1)" peakShape="broad" model="6.5" xMax="1010" xMin="980"    />
<PeakData id="7" title="7-CH2Cl2 (~845 cm-1)" peakShape="broad" model="6.4" xMax="860" xMin="830"    />
<PeakData id="8" title="8-CH2Cl2 (~775 cm-1)" peakShape="broad" model="6.3" xMax="790" xMin="760"    />
<PeakData id="9" title="9-CH2Cl2 (~310 cm-1)" peakShape="broad" model="6.2" xMax="325" xMin="295"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 7.463537E-07
##FIRSTX= 3.618473E+03
##FIRSTY= 0
##LASTX= 1.118229E+02
##NPOINTS= 2000
##MINY= 0
##MAXY= 7.463537E-01
##XYDATA= (X++(Y..Y))
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343.3776F291O99Q16R60J137J357J632J976K410K956L632M457N412O412D7384
317.06458E4858O554M086L73l467o216p407p342o588n598m626l774l071A5280
292.50574A3230j690j403j175r90q41p18o19n35m67m08l59l18k82k52B948
264.4385B745j82j65j50j36j25j14j04r6q9q1p6p0o5o0n7n2n0m6m3m0I06
225.84604H70l4l2l0k8k7k6k4k3k1Tk0j8Tj7j6Tj5j4j3m57%V3@
111.8229@  $$checkpoint
##END=$$ End of the data block 8
##TITLE= chloroform CHCl3  $$ Beginning of data block 9
##JCAMP-DX= 5.01
##DATA TYPE= IR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=7
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:00:32 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMo.net
##$MODELS=
<Models>
<ModelData id="I3" type="MOL">
CHCl3
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.4496 C   0  0  0  0  0  0  0  0  0  1
   -0.0000    1.6804   -0.0827 Cl  0  0  0  0  0  0  0  0  0  2
    1.4552   -0.8402   -0.0827 Cl  0  0  0  0  0  0  0  0  0  3
   -1.4552   -0.8402   -0.0827 Cl  0  0  0  0  0  0  0  0  0  4
    0.0000    0.0000    1.5211 H   0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="7" type="XYZVIB" baseModel="I3" vibrationScale=".2">
5
Model[1]: PATH=Calculation 1;Input;Energy=NaN;NFock==Conv=0.47D-08;E(RHF)=-1416.86840659 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.44965
Cl     -0.00000      1.68037     -0.08273
Cl      1.45524     -0.84019     -0.08273
Cl     -1.45524     -0.84019     -0.08273
H       0.00000      0.00000      1.52111
5
Model[2]: FrequencyLabel=E;ForceConstant=1.2731 mDyne/A;ReducedMass=25.9308 AMU;FreqValue=288.6623;Frequency=288.6623 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.3085 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.31000     -0.00000      0.00000
Cl     -0.00000      1.68037     -0.08273      0.52000     -0.00000     -0.00000
Cl      1.45524     -0.84019     -0.08273     -0.20001      0.42000     -0.03000
Cl     -1.45524     -0.84019     -0.08273     -0.20001     -0.42000      0.03000
H       0.00000      0.00000      1.52111     -0.45000     -0.00000      0.00000
5
Model[3]: FrequencyLabel=E;ForceConstant=1.2731 mDyne/A;ReducedMass=25.9308 AMU;FreqValue=288.6623;Frequency=288.6623 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.3085 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000      0.31000     -0.00000
Cl     -0.00000      1.68037     -0.08273      0.00000      0.44000      0.03000
Cl      1.45524     -0.84019     -0.08273     -0.42000     -0.28000     -0.02000
Cl     -1.45524     -0.84019     -0.08273      0.42000     -0.28000     -0.02000
H       0.00000      0.00000      1.52111     -0.00000      0.45000     -0.00000
5
Model[4]: FrequencyLabel=A1;ForceConstant=1.9749 mDyne/A;ReducedMass=20.5881 AMU;FreqValue=403.4927;Frequency=403.4927 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.8375 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000     -0.00000     -0.49001
Cl     -0.00000      1.68037     -0.08273      0.00000      0.40000      0.06000
Cl      1.45524     -0.84019     -0.08273      0.35000     -0.20001      0.06000
Cl     -1.45524     -0.84019     -0.08273     -0.35000     -0.20001      0.06000
H       0.00000      0.00000      1.52111     -0.00000      0.00000     -0.51000
5
Model[5]: FrequencyLabel=A1;ForceConstant=2.5381 mDyne/A;ReducedMass=8.0679 AMU;FreqValue=730.7218;Frequency=730.7218 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.0967 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000      0.00000      0.67000
Cl     -0.00000      1.68037     -0.08273      0.00000      0.12000     -0.08000
Cl      1.45524     -0.84019     -0.08273      0.10000     -0.06000     -0.08000
Cl     -1.45524     -0.84019     -0.08273     -0.10000     -0.06000     -0.08000
H       0.00000      0.00000      1.52111     -0.00000      0.00000      0.70000
5
Model[6]: FrequencyLabel=E;ForceConstant=3.8091 mDyne/A;ReducedMass=8.4544 AMU;FreqValue=874.4630;Frequency=874.4630 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=159.9198 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000      0.73000     -0.00000
Cl     -0.00000      1.68037     -0.08273      0.00000     -0.16000      0.07000
Cl      1.45524     -0.84019     -0.08273      0.06000     -0.06000     -0.03000
Cl     -1.45524     -0.84019     -0.08273     -0.06000     -0.06000     -0.03000
H       0.00000      0.00000      1.52111     -0.00000      0.65000     -0.00000
5
Model[7]: FrequencyLabel=E;ForceConstant=3.8091 mDyne/A;ReducedMass=8.4544 AMU;FreqValue=874.4630;Frequency=874.4630 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=159.9198 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965      0.73000      0.00000      0.00000
Cl     -0.00000      1.68037     -0.08273     -0.02000     -0.00000      0.00000
Cl      1.45524     -0.84019     -0.08273     -0.12000      0.06000      0.06000
Cl     -1.45524     -0.84019     -0.08273     -0.12000     -0.06000     -0.06000
H       0.00000      0.00000      1.52111      0.65000      0.00000      0.00000
5
Model[8]: FrequencyLabel=E;ForceConstant=1.2564 mDyne/A;ReducedMass=1.0897 AMU;FreqValue=1398.8804;Frequency=1398.8804 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.7410 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965      0.00000     -0.08000     -0.00000
Cl     -0.00000      1.68037     -0.08273     -0.00000     -0.00000      0.01000
Cl      1.45524     -0.84019     -0.08273      0.00000      0.00000     -0.01000
Cl     -1.45524     -0.84019     -0.08273     -0.00000      0.00000     -0.01000
H       0.00000      0.00000      1.52111     -0.00000      1.00000      0.00000
5
Model[9]: FrequencyLabel=E;ForceConstant=1.2564 mDyne/A;ReducedMass=1.0897 AMU;FreqValue=1398.8804;Frequency=1398.8804 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.7410 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.08000     -0.00000      0.00000
Cl     -0.00000      1.68037     -0.08273      0.00000     -0.00000      0.00000
Cl      1.45524     -0.84019     -0.08273     -0.00000      0.00000      0.01000
Cl     -1.45524     -0.84019     -0.08273     -0.00000     -0.00000     -0.01000
H       0.00000      0.00000      1.52111      1.00000      0.00000     -0.00000
5
Model[10]: FrequencyLabel=A1;ForceConstant=7.4508 mDyne/A;ReducedMass=1.0895 AMU;FreqValue=3406.9064;Frequency=3406.9064 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0325 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000     -0.00000     -0.09000
Cl     -0.00000      1.68037     -0.08273     -0.00000     -0.00000      0.00000
Cl      1.45524     -0.84019     -0.08273     -0.00000      0.00000      0.00000
Cl     -1.45524     -0.84019     -0.08273      0.00000      0.00000      0.00000
H       0.00000      0.00000      1.52111      0.00000     -0.00000      1.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-(~1400 cm-1)" peakShape="broad" model="7.9" xMax="1430" xMin="1370"    />
<PeakData id="2" title="2-(~875 cm-1)" peakShape="broad" model="7.7" xMax="890" xMin="860"    />
<PeakData id="3" title="3-(~730 cm-1)" peakShape="broad" model="7.6" xMax="750" xMin="710"    />
<PeakData id="4" title="4-(~400 cm-1)" peakShape="broad" model="7.5" xMax="420" xMin="380"    />
<PeakData id="5" title="5-(~290 cm-1)" peakShape="broad" model="7.4" xMax="310" xMin="270"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.555197E+03
##FIRSTY= 1
##LASTX= 1.386623E+02
##NPOINTS= 2000
##MINY= 1.000000E-04
##MAXY= 1
##XYDATA= (X++(Y..Y))
3555.1973A000100%U3p%Uj%Tj%j%TjT%jT%jWkjkjklklTmTnoTqj0j1j4I99977
3425.304I99956k6l4m4n7p4r7j20j37j28p5J6R6J35J34J12Q9O9N2M1I99939
3389.4124I99964J9J6J3J1QTOTMULTKVJKJY%JT%J%J%TJ%TJ%TJO%S068j5945I83537
1485.4504I82883o93p35p82q31q86r44j009j079j155j240j332j434j546I67547
1459.8136I65739j961k132k322k536k776l047l354l702m100m555n078I24494
1437.5951I18112p198q154r278j0608j2189j4080j6351j9090k2407k6432G41011
1417.0856G03804m4243n2449o1611p1011p9067q3060p9540o6246m4829A01396
1398.2853A05205K8151N2218P1519Q1663Q2442P6799O8077N8631M9725G16313
1379.4849G51532K9662K5070K1285J8164J5584J3443J1658J0161Q901I13294
1360.6846I20219O148N481M904M404L968L587L252K958K696K466K259I64417
1338.466I66328J763J629J509J401J302J212J130J056R88R25Q68Q15I81693
1314.5383I82415O80O42O06J5757%T00o2635k364k499k644k799k968l148I17698
950.4953I14140l788m038m311m607m931n285n673o097o564p077p644H45855
928.2767H36894r728j0580j1528j2583j3761j5076j6548j8195k0038F86757
909.4763F62353k6969k9816l2949l6361m0016m3834m7665n1259n4233B43224
890.676A87302n3109m6952l7468k5871j4648o418k099n28j09J6J85A139
868.4574D227Q600J7989K9648M0792M9285N4341N6210N5627N3387N0165D66731
847.94794E09344L8834L5250L1924K8882K6126K3645K1421J9431J7652G68572
829.1476G83215J3373J2236J1216J0300P763Q649P975P364O811O307H81058
808.6381H86487N046M694M371M072L797L542L304L082K876K681K497I28772
786.41956I30929J998O1197m04m46m94n48o13o85p71q71r89j128j294I84386
760.7827I82649k033k398k852l421m146n076o279p856r932j2674j6260H88899
738.56415H62668l1612l4606l1095j7579L511K2974L3191L4139L0012H96058
719.7638I15327J5020J1721R210P309N862M754L897L227K696K274J932I84884
697.5452I86311J239J081R49Q38P42O61N91N31M78M32L91L57L24K98I95495
670.1993I95745K31K13J96J83J69J58J46J37J28J20J12J06R9R3Q8Q2I98085
639.43506A000100%Z5j69pUqrUj0j1j2Tj4Tj6Tj9Tk2k3k6k7l1l4l7m1I99445
446.30426I99394n8o4p3q3r4j09j26j46j72k03k41k91l54m35n41o81q69I93733
413.83096I92273j904k457l055l468l237j883L79K443L415L381K870K272I92779
389.90323I94120J033Q04O32N04M07L32J50K23J87J58J33J14R7Q4P2O2I99166
359.13904I99212L9L4K8K4J9J5J2PMJmpj1j5k0k4l0l7m3n1o0p2q4j00I98718
314.70187I98575j71m8k60l21l99n03o41q27j077j406j816k258k567k397I82488
287.35593I82769J810K529K501K122J678J292R90P62N93M66L72L00K45I98631
261.7191I98799J42J20J02Q9P7O6N9N2M5M1L7L2L0K6K4K2K0J8J7J5J4I99861
222.40929I99873J1J0TRQTPUOTNUJ23%U2A000100
138.6623A000100  $$checkpoint
##END=$$ End of the data block 7
##TITLE= chloroform CHCl3   $$ Beginning of data block 8
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=8
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= Fri, 22 Feb 2019 15:02:58 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMO.net
##$MODELS=
<Models>
<ModelData id="R3" type="MOL">
CH2Cl2
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.4496 C   0  0  0  0  0  0  0  0  0  1
   -0.0000    1.6804   -0.0827 Cl  0  0  0  0  0  0  0  0  0  2
    1.4552   -0.8402   -0.0827 Cl  0  0  0  0  0  0  0  0  0  3
   -1.4552   -0.8402   -0.0827 Cl  0  0  0  0  0  0  0  0  0  4
    0.0000    0.0000    1.5211 H   0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
<ModelData id="8" type="XYZVIB" baseModel="R3" vibrationScale=".2">
5
Model[1]: PATH=Calculation 1;Input;Energy=NaN;NFock==Conv=0.47D-08;E(RHF)=-1416.86840659 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.44965
Cl     -0.00000      1.68037     -0.08273
Cl      1.45524     -0.84019     -0.08273
Cl     -1.45524     -0.84019     -0.08273
H       0.00000      0.00000      1.52111
5
Model[2]: FrequencyLabel=E;ForceConstant=1.2731 mDyne/A;ReducedMass=25.9308 AMU;FreqValue=288.6623;Frequency=288.6623 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.3085 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.31000     -0.00000      0.00000
Cl     -0.00000      1.68037     -0.08273      0.52000     -0.00000     -0.00000
Cl      1.45524     -0.84019     -0.08273     -0.20001      0.42000     -0.03000
Cl     -1.45524     -0.84019     -0.08273     -0.20001     -0.42000      0.03000
H       0.00000      0.00000      1.52111     -0.45000     -0.00000      0.00000
5
Model[3]: FrequencyLabel=E;ForceConstant=1.2731 mDyne/A;ReducedMass=25.9308 AMU;FreqValue=288.6623;Frequency=288.6623 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.3085 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000      0.31000     -0.00000
Cl     -0.00000      1.68037     -0.08273      0.00000      0.44000      0.03000
Cl      1.45524     -0.84019     -0.08273     -0.42000     -0.28000     -0.02000
Cl     -1.45524     -0.84019     -0.08273      0.42000     -0.28000     -0.02000
H       0.00000      0.00000      1.52111     -0.00000      0.45000     -0.00000
5
Model[4]: FrequencyLabel=A1;ForceConstant=1.9749 mDyne/A;ReducedMass=20.5881 AMU;FreqValue=403.4927;Frequency=403.4927 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.8375 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000     -0.00000     -0.49001
Cl     -0.00000      1.68037     -0.08273      0.00000      0.40000      0.06000
Cl      1.45524     -0.84019     -0.08273      0.35000     -0.20001      0.06000
Cl     -1.45524     -0.84019     -0.08273     -0.35000     -0.20001      0.06000
H       0.00000      0.00000      1.52111     -0.00000      0.00000     -0.51000
5
Model[5]: FrequencyLabel=A1;ForceConstant=2.5381 mDyne/A;ReducedMass=8.0679 AMU;FreqValue=730.7218;Frequency=730.7218 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=10.0967 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000      0.00000      0.67000
Cl     -0.00000      1.68037     -0.08273      0.00000      0.12000     -0.08000
Cl      1.45524     -0.84019     -0.08273      0.10000     -0.06000     -0.08000
Cl     -1.45524     -0.84019     -0.08273     -0.10000     -0.06000     -0.08000
H       0.00000      0.00000      1.52111     -0.00000      0.00000      0.70000
5
Model[6]: FrequencyLabel=E;ForceConstant=3.8091 mDyne/A;ReducedMass=8.4544 AMU;FreqValue=874.4630;Frequency=874.4630 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=159.9198 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000      0.73000     -0.00000
Cl     -0.00000      1.68037     -0.08273      0.00000     -0.16000      0.07000
Cl      1.45524     -0.84019     -0.08273      0.06000     -0.06000     -0.03000
Cl     -1.45524     -0.84019     -0.08273     -0.06000     -0.06000     -0.03000
H       0.00000      0.00000      1.52111     -0.00000      0.65000     -0.00000
5
Model[7]: FrequencyLabel=E;ForceConstant=3.8091 mDyne/A;ReducedMass=8.4544 AMU;FreqValue=874.4630;Frequency=874.4630 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=159.9198 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965      0.73000      0.00000      0.00000
Cl     -0.00000      1.68037     -0.08273     -0.02000     -0.00000      0.00000
Cl      1.45524     -0.84019     -0.08273     -0.12000      0.06000      0.06000
Cl     -1.45524     -0.84019     -0.08273     -0.12000     -0.06000     -0.06000
H       0.00000      0.00000      1.52111      0.65000      0.00000      0.00000
5
Model[8]: FrequencyLabel=E;ForceConstant=1.2564 mDyne/A;ReducedMass=1.0897 AMU;FreqValue=1398.8804;Frequency=1398.8804 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.7410 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965      0.00000     -0.08000     -0.00000
Cl     -0.00000      1.68037     -0.08273     -0.00000     -0.00000      0.01000
Cl      1.45524     -0.84019     -0.08273      0.00000      0.00000     -0.01000
Cl     -1.45524     -0.84019     -0.08273     -0.00000      0.00000     -0.01000
H       0.00000      0.00000      1.52111     -0.00000      1.00000      0.00000
5
Model[9]: FrequencyLabel=E;ForceConstant=1.2564 mDyne/A;ReducedMass=1.0897 AMU;FreqValue=1398.8804;Frequency=1398.8804 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=39.7410 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.08000     -0.00000      0.00000
Cl     -0.00000      1.68037     -0.08273      0.00000     -0.00000      0.00000
Cl      1.45524     -0.84019     -0.08273     -0.00000      0.00000      0.01000
Cl     -1.45524     -0.84019     -0.08273     -0.00000     -0.00000     -0.01000
H       0.00000      0.00000      1.52111      1.00000      0.00000     -0.00000
5
Model[10]: FrequencyLabel=A1;ForceConstant=7.4508 mDyne/A;ReducedMass=1.0895 AMU;FreqValue=3406.9064;Frequency=3406.9064 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0325 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.44965     -0.00000     -0.00000     -0.09000
Cl     -0.00000      1.68037     -0.08273     -0.00000     -0.00000      0.00000
Cl      1.45524     -0.84019     -0.08273     -0.00000      0.00000      0.00000
Cl     -1.45524     -0.84019     -0.08273      0.00000      0.00000      0.00000
H       0.00000      0.00000      1.52111      0.00000     -0.00000      1.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="Raman" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-CH group stretch (~3410 cm-1)" peakShape="broad" model="8.10" xMax="3440" xMin="3380"    />
<PeakData id="2" title="E-symm stretch of CH group (~1400 cm-1)" peakShape="broad" model="8.9" xMax="1420" xMin="1400"    />
<PeakData id="3" title="E- H-C-H scissors (~875 cm-1)" peakShape="broad" model="8.8" xMax="890" xMin="860"    />
<PeakData id="4" title="A1- H-C-H wagging (~730 cm-1)" peakShape="broad" model="8.7" xMax="745" xMin="715"    />
<PeakData id="5" title="A1-asymm stretch of CCl group (~405 cm-1)" peakShape="broad" model="8.4" xMax="420" xMin="390"    />
<PeakData id="6" title="E-symm stretch of CCl group (~290 cm-1)" peakShape="broad" model="8.3" xMax="305" xMin="275"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 8.555580E-07
##FIRSTX= 3.555197E+03
##FIRSTY= 0
##LASTX= 1.386623E+02
##NPOINTS= 2000
##MINY= 0
##MAXY= 8.555580E-01
##XYDATA= (X++(Y..Y))
3555.1973@%U3P022K74K91L08L27L48L71L95M22M51M82N18N56N98O45A3704
3469.7412A4458Q17Q88R68J056J156J270J397J544J710J902K123K379C4345
3445.8135C7371L439L928M514N218O074P123Q421J0040J2088J4702J8084A53509
3423.595A81875L6203M6753O0932P9641J03019J28400J46287J36970A000000
3406.5037I83889j03597j44367j42424j20518r5168p3177n5982m3059A72135
3389.4124A45812k0970j6913j3800j1385r486p978o766n784m980m316C9670
3368.903C6370k910k577k293k049j839j655j495j355j232j124j026r42A5009
3344.9753A4212p34o80o30n84n43n07m72m41m13l87l63l42l21l02k85F938
3315.9202@%S068J351N2N6O0O2O7P2P6Q1Q7R2J00J07J15J24J34J45J57C109
1456.3954C295K03K22K45K68K97L29L66M08M58N15N82O61P56Q68J004A1645
1427.3403A3015J620J931K325K828L478M329N456O963Q993J1719J5319I7790
1405.1217A22487K8137K6345J5372l099j9926k7768k7394k3180j8305E8594
1386.3214D7827q282o436n063m034l253k654k190j825j534j301j113r58H354
1362.3937G630o35n59m96m41l94l54l18k88k60k37k16j98j81j66j53j42B462
1331.6295B340j12j04r8r1q5p9p4p0o6o2n8n5n1j335%T00K106Q2Q7R3B466
955.6226B570J11J19J26J35J45J55J67J80J93K09K26K45K66K90L17L47F182
924.85846F601M63N13N70O37P13Q03R08J031J178J353J565J822K136K525B5830
897.5125B9455M409N423O750Q507J0857J4021J8273K3885L0895L8506B34852
877.00305B75929K3968m832l1068m3295m2713l6143k8540k1946j6789F1658
858.2027E1623p894o289n072m139l414k845k393k029j734j494j294j129A0907
834.27496A0035p73o88o15n51m96m49m06R85k84k52k23j96j72j49j28E531
805.2199E443p0n2l5j7JJ8L7N5P5R6J18J42j836K70K97L30L67M09M59F623
769.3283G207O63P57Q71J006J172J373J624J936K331K835L488M340N470D2055
743.6915E1071J1750J5358J9867K4761K8210K6414J5411l106j9978k7840A14452
723.18207I1211j8352j4112j0796q303o453n076m044l262k661k195j830A2589
700.96344A1284j115r61q32p26o36n61m97m43l95l54l19k89k61k38k16C243
671.9084C061j67j53j42j31j21j13j05r8r1q5p9p5p0o6o2n8n5n2j338@
636.01685@%Z3Q60L4L5L8M0M3M5M9N1N5O0O3O8P3P9Q6R2J00J09J18J30B369
454.84988B525J71J89K10K33K60K91L28L71M21M81N53O39P44Q73J031A0550
425.7948A2031J800K215K757L475M434N727P464R755J2619J5728J7919A12701
403.57623A22491j974j2690j7683j7446j4762j1657q964o857n274m099A7861
383.06674A5292k072j690n20j128r41p90o68n67m82m12l52l00k55k17D716
355.7208D566j23r6p2m9k7oJ7L8O1Q4J09J36J65J98K34K76L23L77M42G171
319.82922G779P18Q50J014J217O56J832K252K804L533M510N824P590R920F3332
294.1924G9326J8222J7062R955k007j2904j7983j7742j5012j1854r116C0974
273.68295B5610m168l279k612k107j719j418j182r93q43p21o20n38m68D530
248.04611D168l21k86k55k29k06j86j69j54j40j27j18j07j00r1q5p8p3A375
215.5728A312n9n5n1m8m5m3m0l8l5l4q64%U2@
138.6623@  $$checkpoint
##END=$$ End of the data block 8
##TITLE= carbon tetrachloride CCl4     $$ Begin of the data block 9
##JCAMP-DX=5.01 $$
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=9
##ORIGIN= Department of Chemistry, UWI, Mona, Jamaica
##OWNER= public domain
##LONGDATE= 2007/10/17 19:21:58.0937 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMO.net
##$MODELS=
<Models>
<ModelData id="I4" type="MOL">
CCl4
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  1
    1.0198    1.0198    1.0198 Cl  0  0  0  0  0  0  0  0  0  2
   -1.0198   -1.0198    1.0198 Cl  0  0  0  0  0  0  0  0  0  3
    1.0198   -1.0198   -1.0198 Cl  0  0  0  0  0  0  0  0  0  4
   -1.0198    1.0198   -1.0198 Cl  0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1  4  1  0  0  0
M  END
</ModelData>
<ModelData id="9" type="XYZVIB" baseModel="I4" vibrationScale=".2">
5
Model[1]: PATH=Calculation 2;Standard;Energy=-1875.7449;Range=M.O.s;NFock==Conv=0.65D-09;E(RHF)=-1875.74483690 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000      0.00000
Cl      1.01983      1.01983      1.01983
Cl     -1.01983     -1.01983      1.01983
Cl      1.01983     -1.01983     -1.01983
Cl     -1.01983      1.01983     -1.01983
5
Model[2]: FrequencyLabel=E;ForceConstant=1.2232 mDyne/A;ReducedMass=34.9689 AMU;FreqValue=243.6598;Frequency=243.6598 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
Cl      1.01983      1.01983      1.01983     -0.31000      0.39000     -0.08000
Cl     -1.01983     -1.01983      1.01983      0.31000     -0.39000     -0.08000
Cl      1.01983     -1.01983     -1.01983     -0.31000     -0.39000      0.08000
Cl     -1.01983      1.01983     -1.01983      0.31000      0.39000      0.08000
5
Model[3]: FrequencyLabel=E;ForceConstant=1.2232 mDyne/A;ReducedMass=34.9689 AMU;FreqValue=243.6598;Frequency=243.6598 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000     -0.00000      0.00000
Cl      1.01983      1.01983      1.01983     -0.27001     -0.13000      0.40000
Cl     -1.01983     -1.01983      1.01983      0.27001      0.13000      0.40000
Cl      1.01983     -1.01983     -1.01983     -0.27001      0.13000     -0.40000
Cl     -1.01983      1.01983     -1.01983      0.27001     -0.13000     -0.40000
5
Model[4]: FrequencyLabel=T2;ForceConstant=2.2796 mDyne/A;ReducedMass=31.9029 AMU;FreqValue=348.2508;Frequency=348.2508 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1155 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.10000     -0.19000      0.29000
Cl      1.01983      1.01983      1.01983      0.10000      0.19000     -0.29000
Cl     -1.01983     -1.01983      1.01983     -0.43000     -0.34000      0.24000
Cl      1.01983     -1.01983     -1.01983     -0.08000      0.37000     -0.11000
Cl     -1.01983      1.01983     -1.01983      0.44000     -0.15001      0.05000
5
Model[5]: FrequencyLabel=T2;ForceConstant=2.2796 mDyne/A;ReducedMass=31.9029 AMU;FreqValue=348.2508;Frequency=348.2508 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1155 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.28000     -0.23001     -0.05000
Cl      1.01983      1.01983      1.01983     -0.28000      0.23001      0.05000
Cl     -1.01983     -1.01983      1.01983     -0.18001      0.32000     -0.04000
Cl      1.01983     -1.01983     -1.01983      0.23001     -0.28000     -0.45000
Cl     -1.01983      1.01983     -1.01983      0.14000     -0.19000      0.46001
5
Model[6]: FrequencyLabel=T2;ForceConstant=2.2796 mDyne/A;ReducedMass=31.9029 AMU;FreqValue=348.2508;Frequency=348.2508 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1155 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.21000     -0.21000     -0.21000
Cl      1.01983      1.01983      1.01983     -0.36001     -0.36001     -0.36001
Cl     -1.01983     -1.01983      1.01983      0.02000      0.02000      0.40000
Cl      1.01983     -1.01983     -1.01983      0.40000      0.02000      0.02000
Cl     -1.01983      1.01983     -1.01983      0.02000      0.40000      0.02000
5
Model[7]: FrequencyLabel=A1;ForceConstant=5.2155 mDyne/A;ReducedMass=34.9689 AMU;FreqValue=503.1319;Frequency=503.1319 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
Cl      1.01983      1.01983      1.01983      0.29000      0.29000      0.29000
Cl     -1.01983     -1.01983      1.01983     -0.29000     -0.29000      0.29000
Cl      1.01983     -1.01983     -1.01983      0.29000     -0.29000     -0.29000
Cl     -1.01983      1.01983     -1.01983     -0.29000      0.29000     -0.29000
5
Model[8]: FrequencyLabel=T2;ForceConstant=6.2901 mDyne/A;ReducedMass=13.1130 AMU;FreqValue=902.3061;Frequency=902.3061 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=164.0075 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.56000      0.56000      0.56000
Cl      1.01983      1.01983      1.01983     -0.11000     -0.11000     -0.11000
Cl     -1.01983     -1.01983      1.01983     -0.05000     -0.05000      0.01000
Cl      1.01983     -1.01983     -1.01983      0.01000     -0.05000     -0.05000
Cl     -1.01983      1.01983     -1.01983     -0.05000      0.01000     -0.05000
5
Model[9]: FrequencyLabel=T2;ForceConstant=6.2901 mDyne/A;ReducedMass=13.1130 AMU;FreqValue=902.3061;Frequency=902.3061 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=164.0075 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.19000     -0.58000      0.76000
Cl      1.01983      1.01983      1.01983      0.01000      0.02000     -0.03000
Cl     -1.01983     -1.01983      1.01983      0.09000      0.10000     -0.11000
Cl      1.01983     -1.01983     -1.01983      0.03000      0.00000     -0.05000
Cl     -1.01983      1.01983     -1.01983     -0.05000      0.08000     -0.09000
5
Model[10]: FrequencyLabel=T2;ForceConstant=6.2901 mDyne/A;ReducedMass=13.1130 AMU;FreqValue=902.3061;Frequency=902.3061 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=164.0075 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.77000     -0.55000     -0.23001
Cl      1.01983      1.01983      1.01983     -0.03000      0.02000      0.01000
Cl     -1.01983     -1.01983      1.01983     -0.05000     -0.00000      0.03000
Cl      1.01983     -1.01983     -1.01983     -0.11000      0.10000      0.09000
Cl     -1.01983      1.01983     -1.01983     -0.08000      0.08000     -0.05000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CCl4 (~900 cm-1)" peakShape="broad" model="9.10" xMax="920" xMin="900" />
<PeakData id="2" title="2-CCl4 (~350 cm-1)" peakShape="broad" model="9.6" xMax="370" xMin="330" />
</Peaks>
##XUNITS=1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 1.102306E+03
##FIRSTY= 1
##LASTX= 1.002974E+02
##NPOINTS= 1894
##MINY= 1.000000E-04
##MAXY= 1
##XYDATA= (X++(Y..Y))
1102.3062A000100%Y8k00o50q50Vq51q50S1q51q50S1q51q50S1q51q50I62696
1036.67I61846q50Zq51q50S0q51q50Zk52n35n42n49n56n63n70n78n86I32720
1016.0264I32119o09o17o25o33o43o50o60o68o78o87o97p06p16p26p36I21321
1007.02795I20564p68p79p90q01q13q25q37q49q62q74q88r00r15r28r42I06837
998.0294I05866r86j001j016j033j048j065j082j099j116j135j152j171H91771
990.6189H90562j230j249j271j291j314j335j358j380j405j428j453H74370
983.73773H72866j530j557j584j613j641j671j700j732j763j795j828H52590
976.8565H50693j932j968k005k043k083k122k162k205k248k291k336H24915
969.97534H22485k478k528k578k631k685k739k796k853k913k973l036G89176
963.0941G86011l233l301l373l445l520l596l675l756l839l924m011G42237
956.2129G38044m288m384m485m586m692m799m910n023n140n259n382F79588
949.3317F73951n770n905o044o187o333o483o636o793o954p118p286E94985
942.4505E87352p811p993q179q368q560q756q954r154r357r563r770D80909
935.56934D70722j0396j0606j0815j1021j1225j1427j1623j1815j1999C57620
929.74677C45277j2498j2641j2770j2881j2975j3047j3096j3119j3115B16056
923.9242B03045j2908j2767j2585j2362j2097j1785j1431j1030j0585H5396
918.1016G5824r010q415p797p159o509n859n213m585l980l409k877k394F658
910.6911E080j250r74p46n63m18l06k22j59j12p9n6l8k6j7j0mJOJ3K0A71
899.046B15O5R1J30J82K53L49M73O33Q34J081J378J727K130K586L090A8855
890.04755B3079M839N476O125O776P421Q053Q662R244R793J0302J0773A21742
883.1663A33323J1918J2211J2459J2664J2829J2955J3043J3098J3120B60733
877.34375B73812J3020J2938J2838J2719J2585J2436J2275J2104J1925C98389
871.5212D09932J1345J1142J0937J0729J0521J0310J0102R892R685R479E23348
865.1693E32420Q872Q675Q481Q291Q102P919P737P561P386P217P050F26599
858.28815F33327O573O421O273O128N987N850N715N583N456N332N210G02947
851.4069G07923M864M755M648M545M443M344M249M155M064L975L889G59659
844.5257G63381L643L565L489L415L343L273L205L138L073L010K948H02372
837.64453H05201K773K716K663K609K558K507K458K411K363K318K273H35080
830.7633H37268K146K105K066K028J990J953J918J882J848J815J782H60551
823.88214H62269J689J658J630J601J573J546J519J493J468J443J418H80702
817.0009H82073J348J326J305J283J261J242J221J202J182J164J145H96879
810.11975H97988J092J075J058J042J026J010R95R79R65R51R36R22R09I11843
802.1799I12725Q69Q57Q44Q32Q20Q08P97P85P75P63P53P42P32P22P12I25238
793.1814I25931O83O74O65O56O47O39O30O22O13O06N98N90N82N75N67I35839
784.18286I36392N46N39N32N26O00ZO01O00S5O01O00S6O01O00S6O01O00I75139
749.24756I75739O00S2O01O00S6O01O00XJ759J000%V92m5%j%j%Tj%j%A000050
461.82507A000050%j%j%j%j%jT%j%j%jT%j%jT%jT%jT%jU%jV%jS9kjUkI99999
427.4191I99998kjTkjkjkTjkTjkS1lkTlklklsmlmlmWnmnmnTonToVpoI99790
392.48376I99783qpqTrVj0Tj1Uj2Tj3Tj4j5Uj7Tj8Tk0k1Tk2k4k5k6k7I99269
373.95746I99239l1l4l5l7l9m2m3m7m8n2n5n8o2o5p0p4p9q3q9r5j00j08I97779
361.2537I97658j29j37j45j55j63j72j81j90j98k06k12k18k20k22k20I94675
352.2552I94469j92j75j53j26r7o3k9PM4P7J09J38J62J83J98K10K17I95201
342.19806I95422K20K16K10K02J95J86J78J68J60J50J42J34J26J18J11I98043
333.19955I98141R2Q7Q1P7P2O8O4O0N7N3N1M8M5M3M0L8L7L4L3L1K9K8I99336
320.49582I99361K5K3K2K1K0J9TJ7TJ6TJ4J5J3UJ2TJ1TJ0URUQUPQPOPI99812
301.4402I99819NOTNONTMNTMTNMTLMTLMLTMLVKLTKLKLKTLKS0JKTJKTJI99990
271.79807I99991KJKJTKJUKJVKJS1%JX%JU%JU%JT%JT%JT%J%JT%J%J%JA000046
238.45071A000047%J%J%J%J%J%TJ%J%TJ%M5%T39A000100
100.29738A000100  $$checkpoint
##END=  $$ end of CCl4 block 9
##TITLE= carbon tetrachloride CCl4    $$ Beginning of data block 10
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=10
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/20 19:49:53.0481 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed by Gaussian at WebMO.net
##$MODELS=
<Models>
<ModelData id="R4" type="MOL">
CCl4
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  1
    1.0198    1.0198    1.0198 Cl  0  0  0  0  0  0  0  0  0  2
   -1.0198   -1.0198    1.0198 Cl  0  0  0  0  0  0  0  0  0  3
    1.0198   -1.0198   -1.0198 Cl  0  0  0  0  0  0  0  0  0  4
   -1.0198    1.0198   -1.0198 Cl  0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1  4  1  0  0  0
M  END
</ModelData>
<ModelData id="10" type="XYZVIB" baseModel="R4" vibrationScale=".2">
5
Model[1]: PATH=Calculation 2;Standard;Energy=-1875.7449;Range=M.O.s;NFock==Conv=0.65D-09;E(RHF)=-1875.74483690 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000      0.00000
Cl      1.01983      1.01983      1.01983
Cl     -1.01983     -1.01983      1.01983
Cl      1.01983     -1.01983     -1.01983
Cl     -1.01983      1.01983     -1.01983
5
Model[2]: FrequencyLabel=E;ForceConstant=1.2232 mDyne/A;ReducedMass=34.9689 AMU;FreqValue=243.6598;Frequency=243.6598 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
Cl      1.01983      1.01983      1.01983     -0.31000      0.39000     -0.08000
Cl     -1.01983     -1.01983      1.01983      0.31000     -0.39000     -0.08000
Cl      1.01983     -1.01983     -1.01983     -0.31000     -0.39000      0.08000
Cl     -1.01983      1.01983     -1.01983      0.31000      0.39000      0.08000
5
Model[3]: FrequencyLabel=E;ForceConstant=1.2232 mDyne/A;ReducedMass=34.9689 AMU;FreqValue=243.6598;Frequency=243.6598 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.00000     -0.00000      0.00000
Cl      1.01983      1.01983      1.01983     -0.27001     -0.13000      0.40000
Cl     -1.01983     -1.01983      1.01983      0.27001      0.13000      0.40000
Cl      1.01983     -1.01983     -1.01983     -0.27001      0.13000     -0.40000
Cl     -1.01983      1.01983     -1.01983      0.27001     -0.13000     -0.40000
5
Model[4]: FrequencyLabel=T2;ForceConstant=2.2796 mDyne/A;ReducedMass=31.9029 AMU;FreqValue=348.2508;Frequency=348.2508 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1155 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.10000     -0.19000      0.29000
Cl      1.01983      1.01983      1.01983      0.10000      0.19000     -0.29000
Cl     -1.01983     -1.01983      1.01983     -0.43000     -0.34000      0.24000
Cl      1.01983     -1.01983     -1.01983     -0.08000      0.37000     -0.11000
Cl     -1.01983      1.01983     -1.01983      0.44000     -0.15001      0.05000
5
Model[5]: FrequencyLabel=T2;ForceConstant=2.2796 mDyne/A;ReducedMass=31.9029 AMU;FreqValue=348.2508;Frequency=348.2508 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1155 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.28000     -0.23001     -0.05000
Cl      1.01983      1.01983      1.01983     -0.28000      0.23001      0.05000
Cl     -1.01983     -1.01983      1.01983     -0.18001      0.32000     -0.04000
Cl      1.01983     -1.01983     -1.01983      0.23001     -0.28000     -0.45000
Cl     -1.01983      1.01983     -1.01983      0.14000     -0.19000      0.46001
5
Model[6]: FrequencyLabel=T2;ForceConstant=2.2796 mDyne/A;ReducedMass=31.9029 AMU;FreqValue=348.2508;Frequency=348.2508 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1155 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.21000     -0.21000     -0.21000
Cl      1.01983      1.01983      1.01983     -0.36001     -0.36001     -0.36001
Cl     -1.01983     -1.01983      1.01983      0.02000      0.02000      0.40000
Cl      1.01983     -1.01983     -1.01983      0.40000      0.02000      0.02000
Cl     -1.01983      1.01983     -1.01983      0.02000      0.40000      0.02000
5
Model[7]: FrequencyLabel=A1;ForceConstant=5.2155 mDyne/A;ReducedMass=34.9689 AMU;FreqValue=503.1319;Frequency=503.1319 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
Cl      1.01983      1.01983      1.01983      0.29000      0.29000      0.29000
Cl     -1.01983     -1.01983      1.01983     -0.29000     -0.29000      0.29000
Cl      1.01983     -1.01983     -1.01983      0.29000     -0.29000     -0.29000
Cl     -1.01983      1.01983     -1.01983     -0.29000      0.29000     -0.29000
5
Model[8]: FrequencyLabel=T2;ForceConstant=6.2901 mDyne/A;ReducedMass=13.1130 AMU;FreqValue=902.3061;Frequency=902.3061 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=164.0075 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.56000      0.56000      0.56000
Cl      1.01983      1.01983      1.01983     -0.11000     -0.11000     -0.11000
Cl     -1.01983     -1.01983      1.01983     -0.05000     -0.05000      0.01000
Cl      1.01983     -1.01983     -1.01983      0.01000     -0.05000     -0.05000
Cl     -1.01983      1.01983     -1.01983     -0.05000      0.01000     -0.05000
5
Model[9]: FrequencyLabel=T2;ForceConstant=6.2901 mDyne/A;ReducedMass=13.1130 AMU;FreqValue=902.3061;Frequency=902.3061 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=164.0075 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000     -0.19000     -0.58000      0.76000
Cl      1.01983      1.01983      1.01983      0.01000      0.02000     -0.03000
Cl     -1.01983     -1.01983      1.01983      0.09000      0.10000     -0.11000
Cl      1.01983     -1.01983     -1.01983      0.03000      0.00000     -0.05000
Cl     -1.01983      1.01983     -1.01983     -0.05000      0.08000     -0.09000
5
Model[10]: FrequencyLabel=T2;ForceConstant=6.2901 mDyne/A;ReducedMass=13.1130 AMU;FreqValue=902.3061;Frequency=902.3061 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=164.0075 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      0.00000      0.77000     -0.55000     -0.23001
Cl      1.01983      1.01983      1.01983     -0.03000      0.02000      0.01000
Cl     -1.01983     -1.01983      1.01983     -0.05000     -0.00000      0.03000
Cl      1.01983     -1.01983     -1.01983     -0.11000      0.10000      0.09000
Cl     -1.01983      1.01983     -1.01983     -0.08000      0.08000     -0.05000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="Raman" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1-CCl4 (~900 cm-1)" peakShape="broad" model="10.9" xMax="920" xMin="880"    />
<PeakData id="2" title="2-CCl4 (~500 cm-1)" peakShape="broad" model="10.8" xMax="520" xMin="480"    />
<PeakData id="3" title="3-CCl4 (~350 cm-1)" peakShape="broad" model="10.5" xMax="370" xMin="330"    />
<PeakData id="4" title="4-CCl4 (~245 cm-1)" peakShape="broad" model="10.3" xMax="260" xMin="230"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
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##FIRSTX= 1.102306E+03
##FIRSTY= 0
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##NPOINTS= 2001
##MINY= 0
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##END= $$ End of the data block 10
##END= $$ end of file