##TITLE= P(CN)3
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 2
##TITLE= P(CN)3
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= WebMO Gaussian HF Simulation
##OWNER= public domain
##LONGDATE= Fri, 2 Mar 2018 15:27:14 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= simulation
##$MODELS=
<Models>
<ModelData id="IRP" type="MOL">
P(CN)3.mol
__Jmol-14_03021815443D 1   1.00000     0.00000     0
Jmol version 14.29.4  2018-02-08 00:40 EXTRACT: ({0:6})
  7  6  0  0  0  0            999 V2000
    0.0000   -0.0000    0.8014 P   0  0  0  0  0  0
    0.0000    1.5688   -0.0668 C   0  0  0  0  0  0
    0.0000    2.6118   -0.5152 N   0  0  0  0  0  0
   -1.3587   -0.7844   -0.0668 C   0  0  0  0  0  0
   -2.2618   -1.3059   -0.5152 N   0  0  0  0  0  0
    1.3587   -0.7844   -0.0668 C   0  0  0  0  0  0
    2.2618   -1.3059   -0.5152 N   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  4  1  1  0  0  0
  5  4  1  0  0  0
  6  7  1  0  0  0
M  END
</ModelData>
<ModelData id="Mi" type="XYZVIB" baseModel="IRP" vibrationScale=".5">
7
Model[1]: PATH=Calculation 1;Standard;Energy=-617.6208;PATH=Calculation 1;Standard
P       0.00000     -0.00000      0.80145
C       0.00000      1.56884     -0.06678
N       0.00000      2.61175     -0.51523
C      -1.35866     -0.78442     -0.06678
N      -2.26184     -1.30587     -0.51523
C       1.35866     -0.78442     -0.06678
N       2.26184     -1.30587     -0.51523
7
Model[2]: PATH=Calculation 2;Input;Energy=-617.6208;Range=M.O.s;NFock==Conv=0.14D-08;E(RHF)=-617.620791770 A.U.;PATH=Calculation 2;Input
P      -0.05896     -0.23961      0.01652
C       1.20912      0.41919      1.09959
N       2.02141      0.73241      1.82818
C      -1.32941      0.98976      0.31598
N      -2.20465      1.68228      0.52364
C       0.56435      0.39583     -1.54001
N       0.94802      0.69353     -2.56613
7
Model[3]: PATH=Calculation 2;Standard;Energy=-617.6208;Range=M.O.s;NFock==Conv=0.14D-08;E(RHF)=-617.620791770 A.U.;PATH=Calculation 2;Standard
P      -0.00000     -0.00000      0.80145
C      -0.00000      1.56884     -0.06678
N      -0.00000      2.61175     -0.51523
C      -1.35866     -0.78442     -0.06678
N      -2.26184     -1.30587     -0.51523
C       1.35866     -0.78442     -0.06678
N       2.26184     -1.30587     -0.51523
7
Model[4]: IRIntensity=6.8710 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=14.5585 AMU;ForceConstant=0.1218 mDyne/A;FreqValue=119.1868;Frequency=119.1868 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.20001     -0.00000
C      -0.00000      1.56884     -0.06678      0.00000     -0.21000     -0.01000
N      -0.00000      2.61175     -0.51523      0.00000     -0.28000     -0.17000
C      -1.35866     -0.78442     -0.06678     -0.12000      0.00000      0.00000
N      -2.26184     -1.30587     -0.51523     -0.42000      0.45000      0.08000
C       1.35866     -0.78442     -0.06678      0.12000      0.00000      0.00000
N       2.26184     -1.30587     -0.51523      0.42000      0.45000      0.08000
7
Model[5]: IRIntensity=6.8710 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=14.5585 AMU;ForceConstant=0.1218 mDyne/A;FreqValue=119.1868;Frequency=119.1868 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.20001      0.00000      0.00000
C      -0.00000      1.56884     -0.06678      0.07000      0.00000      0.00000
N      -0.00000      2.61175     -0.51523      0.70000      0.00000      0.00000
C      -1.35866     -0.78442     -0.06678     -0.14000     -0.12000      0.01000
N      -2.26184     -1.30587     -0.51523     -0.04000     -0.42000      0.15001
C       1.35866     -0.78442     -0.06678     -0.14000      0.12000     -0.01000
N       2.26184     -1.30587     -0.51523     -0.04000      0.42000     -0.15001
7
Model[6]: IRIntensity=20.6341 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=16.0182 AMU;ForceConstant=0.2010 mDyne/A;FreqValue=145.9227;Frequency=145.9227 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000     -0.00000      0.36001
C      -0.00000      1.56884     -0.06678     -0.00000     -0.11000      0.14000
N      -0.00000      2.61175     -0.51523     -0.00000     -0.34000     -0.38000
C      -1.35866     -0.78442     -0.06678      0.10000      0.06000      0.14000
N      -2.26184     -1.30587     -0.51523      0.29000      0.17000     -0.38000
C       1.35866     -0.78442     -0.06678     -0.10000      0.06000      0.14000
N       2.26184     -1.30587     -0.51523     -0.29000      0.17000     -0.38000
7
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.4196 AMU;ForceConstant=0.7877 mDyne/A;FreqValue=328.1049;Frequency=328.1049 cm^-1;FrequencyLabel=A2;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000      0.00000     -0.00000
C      -0.00000      1.56884     -0.06678      0.51000     -0.00000     -0.00000
N      -0.00000      2.61175     -0.51523     -0.26000      0.00000      0.00000
C      -1.35866     -0.78442     -0.06678     -0.26000      0.44000      0.00000
N      -2.26184     -1.30587     -0.51523      0.13000     -0.23001     -0.00000
C       1.35866     -0.78442     -0.06678     -0.26000     -0.44000     -0.00000
N       2.26184     -1.30587     -0.51523      0.13000      0.23001      0.00000
7
Model[8]: IRIntensity=4.5812 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.6461 AMU;ForceConstant=0.9056 mDyne/A;FreqValue=348.6227;Frequency=348.6227 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.11000      0.00000      0.00000
C      -0.00000      1.56884     -0.06678      0.32000     -0.00000     -0.00000
N      -0.00000      2.61175     -0.51523     -0.15001      0.00000      0.00000
C      -1.35866     -0.78442     -0.06678      0.25000     -0.04000     -0.52000
N      -2.26184     -1.30587     -0.51523     -0.16000     -0.01000      0.26000
C       1.35866     -0.78442     -0.06678      0.25000      0.04000      0.52000
N       2.26184     -1.30587     -0.51523     -0.16000      0.01000     -0.26000
7
Model[9]: IRIntensity=4.5812 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.6461 AMU;ForceConstant=0.9056 mDyne/A;FreqValue=348.6228;Frequency=348.6228 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.11000      0.00000
C      -0.00000      1.56884     -0.06678      0.00000      0.23001      0.60001
N      -0.00000      2.61175     -0.51523     -0.00000     -0.17000     -0.31000
C      -1.35866     -0.78442     -0.06678     -0.04000      0.30001     -0.30001
N      -2.26184     -1.30587     -0.51523     -0.01000     -0.15001      0.15001
C       1.35866     -0.78442     -0.06678      0.04000      0.30001     -0.30001
N       2.26184     -1.30587     -0.51523      0.01000     -0.15001      0.15001
7
Model[10]: IRIntensity=0.0702 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.2403 AMU;ForceConstant=1.8502 mDyne/A;FreqValue=506.5137;Frequency=506.5137 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.01000     -0.00000
C      -0.00000      1.56884     -0.06678     -0.00000      0.31000      0.23001
N      -0.00000      2.61175     -0.51523      0.00000      0.15001     -0.18001
C      -1.35866     -0.78442     -0.06678      0.42000     -0.42000     -0.12000
N      -2.26184     -1.30587     -0.51523     -0.00000      0.16000      0.09000
C       1.35866     -0.78442     -0.06678     -0.42000     -0.42000     -0.11000
N       2.26184     -1.30587     -0.51523      0.00000      0.16000      0.09000
7
Model[11]: IRIntensity=0.0702 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.2403 AMU;ForceConstant=1.8502 mDyne/A;FreqValue=506.5137;Frequency=506.5137 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.01000     -0.00000     -0.00000
C      -0.00000      1.56884     -0.06678      0.66001      0.00000      0.00000
N      -0.00000      2.61175     -0.51523     -0.16000      0.00000     -0.00000
C      -1.35866     -0.78442     -0.06678     -0.07000     -0.42000      0.20001
N      -2.26184     -1.30587     -0.51523     -0.16000      0.00000     -0.15001
C       1.35866     -0.78442     -0.06678     -0.07000      0.42000     -0.20001
N       2.26184     -1.30587     -0.51523     -0.16000     -0.00000      0.15001
7
Model[12]: IRIntensity=0.0002 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.5733 AMU;ForceConstant=1.9592 mDyne/A;FreqValue=514.2732;Frequency=514.2732 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000      0.00000     -0.03000
C      -0.00000      1.56884     -0.06678      0.00000      0.40000      0.28000
N      -0.00000      2.61175     -0.51523     -0.00000      0.21000     -0.22000
C      -1.35866     -0.78442     -0.06678     -0.35000     -0.20001      0.28000
N      -2.26184     -1.30587     -0.51523     -0.18001     -0.10000     -0.22000
C       1.35866     -0.78442     -0.06678      0.35000     -0.20001      0.28000
N       2.26184     -1.30587     -0.51523      0.18001     -0.10000     -0.22000
7
Model[13]: IRIntensity=37.2939 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=17.4714 AMU;ForceConstant=4.5296 mDyne/A;FreqValue=663.3505;Frequency=663.3505 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.00000      0.51000
C      -0.00000      1.56884     -0.06678      0.00000      0.10000     -0.39000
N      -0.00000      2.61175     -0.51523      0.00000      0.29000     -0.05000
C      -1.35866     -0.78442     -0.06678     -0.09000     -0.05000     -0.39000
N      -2.26184     -1.30587     -0.51523     -0.25000     -0.15001     -0.05000
C       1.35866     -0.78442     -0.06678      0.09000     -0.05000     -0.39000
N       2.26184     -1.30587     -0.51523      0.25000     -0.15001     -0.05000
7
Model[14]: IRIntensity=90.1274 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=18.4460 AMU;ForceConstant=5.4289 mDyne/A;FreqValue=706.7721;Frequency=706.7721 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.55000     -0.00000     -0.00000
C      -0.00000      1.56884     -0.06678     -0.19000      0.00000     -0.00000
N      -0.00000      2.61175     -0.51523      0.04000      0.00000     -0.00000
C      -1.35866     -0.78442     -0.06678     -0.26000     -0.04000     -0.30001
N      -2.26184     -1.30587     -0.51523     -0.33001     -0.21000     -0.14000
C       1.35866     -0.78442     -0.06678     -0.26000      0.04000      0.30001
N       2.26184     -1.30587     -0.51523     -0.33001      0.21000      0.14000
7
Model[15]: IRIntensity=90.1274 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=18.4460 AMU;ForceConstant=5.4289 mDyne/A;FreqValue=706.7721;Frequency=706.7721 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000      0.55000      0.00000
C      -0.00000      1.56884     -0.06678     -0.00000     -0.29000      0.34000
N      -0.00000      2.61175     -0.51523      0.00000     -0.45000      0.16000
C      -1.35866     -0.78442     -0.06678     -0.04000     -0.21000     -0.17000
N      -2.26184     -1.30587     -0.51523     -0.21000     -0.08000     -0.08000
C       1.35866     -0.78442     -0.06678      0.04000     -0.21000     -0.17000
N       2.26184     -1.30587     -0.51523      0.21000     -0.08000     -0.08000
7
Model[16]: IRIntensity=15.3452 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.7750 AMU;ForceConstant=50.2640 mDyne/A;FreqValue=2584.1783;Frequency=2584.1783 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000     -0.03000     -0.00000
C      -0.00000      1.56884     -0.06678      0.00000      0.59000     -0.26000
N      -0.00000      2.61175     -0.51523     -0.00000     -0.46001      0.20001
C      -1.35866     -0.78442     -0.06678      0.26000      0.14000      0.13000
N      -2.26184     -1.30587     -0.51523     -0.20001     -0.12000     -0.10000
C       1.35866     -0.78442     -0.06678     -0.26000      0.14000      0.13000
N       2.26184     -1.30587     -0.51523      0.20001     -0.12000     -0.10000
7
Model[17]: IRIntensity=15.3452 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.7750 AMU;ForceConstant=50.2640 mDyne/A;FreqValue=2584.1783;Frequency=2584.1783 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.03000     -0.00000      0.00000
C      -0.00000      1.56884     -0.06678     -0.00000      0.00000     -0.00000
N      -0.00000      2.61175     -0.51523      0.00000     -0.00000      0.00000
C      -1.35866     -0.78442     -0.06678      0.44000      0.26000      0.23001
N      -2.26184     -1.30587     -0.51523     -0.35000     -0.20001     -0.17000
C       1.35866     -0.78442     -0.06678      0.44000     -0.26000     -0.23001
N       2.26184     -1.30587     -0.51523     -0.35000      0.20001      0.17000
7
Model[18]: IRIntensity=2.6725 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.7634 AMU;ForceConstant=50.3291 mDyne/A;FreqValue=2587.0231;Frequency=2587.0231 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000     -0.00000      0.02000
C      -0.00000      1.56884     -0.06678      0.00000      0.42000     -0.18001
N      -0.00000      2.61175     -0.51523     -0.00000     -0.33001      0.14000
C      -1.35866     -0.78442     -0.06678     -0.36001     -0.21000     -0.18001
N      -2.26184     -1.30587     -0.51523      0.28000      0.16000      0.14000
C       1.35866     -0.78442     -0.06678      0.36001     -0.21000     -0.18001
N       2.26184     -1.30587     -0.51523     -0.28000      0.16000      0.14000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~3160 cm-1)" peakShape="broad" model="Mi1.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (~3160 cm-1)" peakShape="broad" model="Mi1.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (~1740 cm-1)" peakShape="broad" model="Mi1.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (~1510 cm-1)" peakShape="broad" model="Mi1.10" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (~1510 cm-1)" peakShape="broad" model="Mi1.11" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (~1360 cm-1)" peakShape="broad" model="Mi1.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (~960 cm-1)" peakShape="broad" model="Mi1.7" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (~960 cm-1)" peakShape="broad" model="Mi1.6" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (~765 cm-1)" peakShape="broad" model="Mi1.8" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (~615 cm-1)" peakShape="broad" model="Mi1.4" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (~510 cm-1)" peakShape="broad" model="Mi1.5" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (~173 cm-1)" peakShape="broad" model="Mi1.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 2.665709E+03
##FIRSTY= 9.839637E-01
##LASTX= 3.918680E+01
##NPOINTS= 2000
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
2665.7092I84062n20n46n73o02o33o66p02p40p81q24q72r23r78j038j101I71392
2643.3726I70145j328j418j515j621j738j865k005k160k329k518k726I45964
2626.2917I42748l504l826m188m596n056n578o170o845p618q504r523H66638
2609.2107H54574j3648j5489j7633k0133k3039k6409l0282l4678l9560E88914
2594.7576E38850n4845n8289n9300n6756m9960l9089k5182r574O680K2721B52619
2578.9905C01662N6522N9544N8817N5514N0778M5487M0210L5266L0802G61465
2564.5376G84899K0473J7927J5741J3866J2252J0864R665Q626P725O939I15229
2548.7705I20879N120M652M239L871L544L251K990K755K544K353K181I60404
2531.6895I62286J754J636J528J431J339J257J181J110J046R85R30Q79I78193
2513.2947I78979P45P07O71O37O06N77N49N23N00M76M55M35M16L98L82I87421
2490.958I87771L36L23L09K98K86K75K65K55K46K36K29K20K12K05J98I91855
2468.6213I92040J79J73J67J62J56J52J47J43J38J34J30J26J23J19J15I94316
2446.285I94425J06J03J01R7R5R2R0Q8Q5Q3Q1P9P7P5P3M03O4L883%S184k2791I76934
863.0135I76549l94m04m15m25m36m47m59m71m84m97n11n24n39n54n70I68834
840.6769I68231o20o39o57o76o98p18p40p64p87q12q38q66q93n480j024I50960
818.3403I49866j131j169j209j252j295j342j390j441j493j550j608I33317
801.25934I31583j802j874j948k029k111k201k293k392k496k606k723I04262
784.1784I01285l117l264l421l588l766l955m157m373m603m850n113H51683
767.0975H45985o023o373o747p152p586q056q562r109r699j0339j1030G43530
750.01654G30940j3468j4421j5451j6566j7773j9075k0476k1981k3590E42842
735.5634E15744k8975l0902l2840l4734l6501l8032l9190l9795l9648A56598
721.1103A20351l2691k7916k2213j6159j0510n976k919j224m50j51m2A14
704.02936B01K70P62J923M184P786J2532J7813K2863K7027K9915L1393A88184
686.9484B18623K8351K5429K1815J7616J2897P700K059l982j0321j6751B80534
671.18146B52363l1737l2681l0312k4564j6111n979N076J6638K8098L8320B45147
655.4144B95672N1880N0767M8022M4394M0431L6485L2754K9338K6269F79556
640.9613G00696J9027J7173J5545J4112J2851J1738J0750R875R094Q397H37030
625.1943H44241O704O246N831N455N110M797M510M246M004L781L574I01883
608.11334I05090L044K891K749K617K493K378K270K168K073J983J900I33475
591.0324I35221J674J608J544J485J428J374J324J275J229J185J143I51594
573.9515I52660J029R95R62R30R00Q71Q43Q17P91P66P43P20O98O77O57I65695
551.61487I66313N99N81N64N46K2560J67J59J51J43J34J25J16J06R6Q4I92516
529.27826I92573M2K3Jk3n5r1j35j90k56l33m24n19o07o56o26j628k00I87060
504.3138I87559P17N411P10O36N43M50L68K98K42J94J57J26J01Q1O4I97706
481.9772I97744K8J9J1Njoj1j6j9k3k6l0l3l5l9m2m5m7n1n3n7n9o3o5I97017
447.81534I96944p6p9q4q7r2r6j00j05j11j16j21j28j34j41j48j55j64I94834
422.8509I94652j91k03k14k26k40k54k69k86l04l23l45l68l92m21m50I89683
400.51428I89163n59o02o52p05p65q31r06r89j082j188j308j443j598I74761
380.8055I72783k212k483k800l169l603m117m726n454o325p375q645I11690
363.72458H99640j4304j7010k0199k3847k7787l1603l4487l5153l2036F39269
349.27148F28165M252J8620K9025L4301L5157L3094K9572K5617K1803H78003
334.8184H93476J3021J0987R307P922O778N830N040M381L826L358K960I69508
317.73746I71838K081J864J675J512J367J241J130J031R43j733P50O86I85014
299.3426I85590N30M87M48M13L80L50L23K97K74K51K32K12J95J78J63I88731
277.00598I88836R1P7O5N3M0L0J8Qlj4k3l3m3n3o3p3q2r2j02j12j22j33I88127
245.47195I87974j65j76j88k00k12k26k38k53k67k82k98l15l32l51l70I83710
223.13535I83298m35m59m84n12n41n72o05o41o78p19p62q10q60r14r74I72294
200.79874I71187j183j265j356j453j562j680j811j955k115j201k510I50366
183.7178I47390l253l565l918m318m773n295n892o580p376q300r378H74104
166.63686H61985j3860j5917j8343k1204k4558k8456l2904l7827m2999E77978
152.18376E26172n3367n1152m3952l1525j5033L181K0281L3683M1772D74393
137.73067E16718L7205L0308K2570J4520O400j705r717j7438k4376k9613E13100
121.963646D83799k1204p931Q247K3942L6079M3106M5227M3738M0150L5681G61936
106.196625G88767K3041J9770J6990J4649J2679J1024R631Q453P454O603I24936
90.42961I30185M708M239L831L473L158K882K636K418K223K050J894I65450
73.34867I67077J512J409J314J228J149J078J011R51Q95Q44P96P53P11I81402
53.6399I82040O06N75N47N20M96M72M50M30M11I86940
39.1868I87315  $$checkpoint
##END= $$ end of P(CN)3 IR
##TITLE=Raman of P(CN)3 $$ Begin of the data block
##JCAMP-DX=5.01 $$
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##DATE=19 Feb 2012 10:29:22
##ORIGIN= WebMO Gaussian HF calculation
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM= simulation
##$MODELS=
<Models>
<ModelData id="RP" type="MOL">
P(CN)3.mol
__Jmol-14_03021815443D 1   1.00000     0.00000     0
Jmol version 14.29.4  2018-02-08 00:40 EXTRACT: ({0:6})
  7  6  0  0  0  0            999 V2000
    0.0000   -0.0000    0.8014 P   0  0  0  0  0  0
    0.0000    1.5688   -0.0668 C   0  0  0  0  0  0
    0.0000    2.6118   -0.5152 N   0  0  0  0  0  0
   -1.3587   -0.7844   -0.0668 C   0  0  0  0  0  0
   -2.2618   -1.3059   -0.5152 N   0  0  0  0  0  0
    1.3587   -0.7844   -0.0668 C   0  0  0  0  0  0
    2.2618   -1.3059   -0.5152 N   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  4  1  1  0  0  0
  5  4  1  0  0  0
  6  7  1  0  0  0
M  END
</ModelData>
<ModelData id="MR" type="XYZVIB" baseModel="RP" vibrationScale=".5">
7
Model[1]: PATH=Calculation 1;Standard;Energy=-617.6208;PATH=Calculation 1;Standard
P       0.00000     -0.00000      0.80145
C       0.00000      1.56884     -0.06678
N       0.00000      2.61175     -0.51523
C      -1.35866     -0.78442     -0.06678
N      -2.26184     -1.30587     -0.51523
C       1.35866     -0.78442     -0.06678
N       2.26184     -1.30587     -0.51523
7
Model[2]: PATH=Calculation 2;Input;Energy=-617.6208;Range=M.O.s;NFock==Conv=0.14D-08;E(RHF)=-617.620791770 A.U.;PATH=Calculation 2;Input
P      -0.05896     -0.23961      0.01652
C       1.20912      0.41919      1.09959
N       2.02141      0.73241      1.82818
C      -1.32941      0.98976      0.31598
N      -2.20465      1.68228      0.52364
C       0.56435      0.39583     -1.54001
N       0.94802      0.69353     -2.56613
7
Model[3]: PATH=Calculation 2;Standard;Energy=-617.6208;Range=M.O.s;NFock==Conv=0.14D-08;E(RHF)=-617.620791770 A.U.;PATH=Calculation 2;Standard
P      -0.00000     -0.00000      0.80145
C      -0.00000      1.56884     -0.06678
N      -0.00000      2.61175     -0.51523
C      -1.35866     -0.78442     -0.06678
N      -2.26184     -1.30587     -0.51523
C       1.35866     -0.78442     -0.06678
N       2.26184     -1.30587     -0.51523
7
Model[4]: IRIntensity=6.8710 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=14.5585 AMU;ForceConstant=0.1218 mDyne/A;FreqValue=119.1868;Frequency=119.1868 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.20001     -0.00000
C      -0.00000      1.56884     -0.06678      0.00000     -0.21000     -0.01000
N      -0.00000      2.61175     -0.51523      0.00000     -0.28000     -0.17000
C      -1.35866     -0.78442     -0.06678     -0.12000      0.00000      0.00000
N      -2.26184     -1.30587     -0.51523     -0.42000      0.45000      0.08000
C       1.35866     -0.78442     -0.06678      0.12000      0.00000      0.00000
N       2.26184     -1.30587     -0.51523      0.42000      0.45000      0.08000
7
Model[5]: IRIntensity=6.8710 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=14.5585 AMU;ForceConstant=0.1218 mDyne/A;FreqValue=119.1868;Frequency=119.1868 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.20001      0.00000      0.00000
C      -0.00000      1.56884     -0.06678      0.07000      0.00000      0.00000
N      -0.00000      2.61175     -0.51523      0.70000      0.00000      0.00000
C      -1.35866     -0.78442     -0.06678     -0.14000     -0.12000      0.01000
N      -2.26184     -1.30587     -0.51523     -0.04000     -0.42000      0.15001
C       1.35866     -0.78442     -0.06678     -0.14000      0.12000     -0.01000
N       2.26184     -1.30587     -0.51523     -0.04000      0.42000     -0.15001
7
Model[6]: IRIntensity=20.6341 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=16.0182 AMU;ForceConstant=0.2010 mDyne/A;FreqValue=145.9227;Frequency=145.9227 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000     -0.00000      0.36001
C      -0.00000      1.56884     -0.06678     -0.00000     -0.11000      0.14000
N      -0.00000      2.61175     -0.51523     -0.00000     -0.34000     -0.38000
C      -1.35866     -0.78442     -0.06678      0.10000      0.06000      0.14000
N      -2.26184     -1.30587     -0.51523      0.29000      0.17000     -0.38000
C       1.35866     -0.78442     -0.06678     -0.10000      0.06000      0.14000
N       2.26184     -1.30587     -0.51523     -0.29000      0.17000     -0.38000
7
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.4196 AMU;ForceConstant=0.7877 mDyne/A;FreqValue=328.1049;Frequency=328.1049 cm^-1;FrequencyLabel=A2;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000      0.00000     -0.00000
C      -0.00000      1.56884     -0.06678      0.51000     -0.00000     -0.00000
N      -0.00000      2.61175     -0.51523     -0.26000      0.00000      0.00000
C      -1.35866     -0.78442     -0.06678     -0.26000      0.44000      0.00000
N      -2.26184     -1.30587     -0.51523      0.13000     -0.23001     -0.00000
C       1.35866     -0.78442     -0.06678     -0.26000     -0.44000     -0.00000
N       2.26184     -1.30587     -0.51523      0.13000      0.23001      0.00000
7
Model[8]: IRIntensity=4.5812 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.6461 AMU;ForceConstant=0.9056 mDyne/A;FreqValue=348.6227;Frequency=348.6227 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.11000      0.00000      0.00000
C      -0.00000      1.56884     -0.06678      0.32000     -0.00000     -0.00000
N      -0.00000      2.61175     -0.51523     -0.15001      0.00000      0.00000
C      -1.35866     -0.78442     -0.06678      0.25000     -0.04000     -0.52000
N      -2.26184     -1.30587     -0.51523     -0.16000     -0.01000      0.26000
C       1.35866     -0.78442     -0.06678      0.25000      0.04000      0.52000
N       2.26184     -1.30587     -0.51523     -0.16000      0.01000     -0.26000
7
Model[9]: IRIntensity=4.5812 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.6461 AMU;ForceConstant=0.9056 mDyne/A;FreqValue=348.6228;Frequency=348.6228 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.11000      0.00000
C      -0.00000      1.56884     -0.06678      0.00000      0.23001      0.60001
N      -0.00000      2.61175     -0.51523     -0.00000     -0.17000     -0.31000
C      -1.35866     -0.78442     -0.06678     -0.04000      0.30001     -0.30001
N      -2.26184     -1.30587     -0.51523     -0.01000     -0.15001      0.15001
C       1.35866     -0.78442     -0.06678      0.04000      0.30001     -0.30001
N       2.26184     -1.30587     -0.51523      0.01000     -0.15001      0.15001
7
Model[10]: IRIntensity=0.0702 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.2403 AMU;ForceConstant=1.8502 mDyne/A;FreqValue=506.5137;Frequency=506.5137 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.01000     -0.00000
C      -0.00000      1.56884     -0.06678     -0.00000      0.31000      0.23001
N      -0.00000      2.61175     -0.51523      0.00000      0.15001     -0.18001
C      -1.35866     -0.78442     -0.06678      0.42000     -0.42000     -0.12000
N      -2.26184     -1.30587     -0.51523     -0.00000      0.16000      0.09000
C       1.35866     -0.78442     -0.06678     -0.42000     -0.42000     -0.11000
N       2.26184     -1.30587     -0.51523      0.00000      0.16000      0.09000
7
Model[11]: IRIntensity=0.0702 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.2403 AMU;ForceConstant=1.8502 mDyne/A;FreqValue=506.5137;Frequency=506.5137 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.01000     -0.00000     -0.00000
C      -0.00000      1.56884     -0.06678      0.66001      0.00000      0.00000
N      -0.00000      2.61175     -0.51523     -0.16000      0.00000     -0.00000
C      -1.35866     -0.78442     -0.06678     -0.07000     -0.42000      0.20001
N      -2.26184     -1.30587     -0.51523     -0.16000      0.00000     -0.15001
C       1.35866     -0.78442     -0.06678     -0.07000      0.42000     -0.20001
N       2.26184     -1.30587     -0.51523     -0.16000     -0.00000      0.15001
7
Model[12]: IRIntensity=0.0002 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.5733 AMU;ForceConstant=1.9592 mDyne/A;FreqValue=514.2732;Frequency=514.2732 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000      0.00000     -0.03000
C      -0.00000      1.56884     -0.06678      0.00000      0.40000      0.28000
N      -0.00000      2.61175     -0.51523     -0.00000      0.21000     -0.22000
C      -1.35866     -0.78442     -0.06678     -0.35000     -0.20001      0.28000
N      -2.26184     -1.30587     -0.51523     -0.18001     -0.10000     -0.22000
C       1.35866     -0.78442     -0.06678      0.35000     -0.20001      0.28000
N       2.26184     -1.30587     -0.51523      0.18001     -0.10000     -0.22000
7
Model[13]: IRIntensity=37.2939 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=17.4714 AMU;ForceConstant=4.5296 mDyne/A;FreqValue=663.3505;Frequency=663.3505 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.00000     -0.00000      0.51000
C      -0.00000      1.56884     -0.06678      0.00000      0.10000     -0.39000
N      -0.00000      2.61175     -0.51523      0.00000      0.29000     -0.05000
C      -1.35866     -0.78442     -0.06678     -0.09000     -0.05000     -0.39000
N      -2.26184     -1.30587     -0.51523     -0.25000     -0.15001     -0.05000
C       1.35866     -0.78442     -0.06678      0.09000     -0.05000     -0.39000
N       2.26184     -1.30587     -0.51523      0.25000     -0.15001     -0.05000
7
Model[14]: IRIntensity=90.1274 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=18.4460 AMU;ForceConstant=5.4289 mDyne/A;FreqValue=706.7721;Frequency=706.7721 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.55000     -0.00000     -0.00000
C      -0.00000      1.56884     -0.06678     -0.19000      0.00000     -0.00000
N      -0.00000      2.61175     -0.51523      0.04000      0.00000     -0.00000
C      -1.35866     -0.78442     -0.06678     -0.26000     -0.04000     -0.30001
N      -2.26184     -1.30587     -0.51523     -0.33001     -0.21000     -0.14000
C       1.35866     -0.78442     -0.06678     -0.26000      0.04000      0.30001
N       2.26184     -1.30587     -0.51523     -0.33001      0.21000      0.14000
7
Model[15]: IRIntensity=90.1274 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=18.4460 AMU;ForceConstant=5.4289 mDyne/A;FreqValue=706.7721;Frequency=706.7721 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000      0.55000      0.00000
C      -0.00000      1.56884     -0.06678     -0.00000     -0.29000      0.34000
N      -0.00000      2.61175     -0.51523      0.00000     -0.45000      0.16000
C      -1.35866     -0.78442     -0.06678     -0.04000     -0.21000     -0.17000
N      -2.26184     -1.30587     -0.51523     -0.21000     -0.08000     -0.08000
C       1.35866     -0.78442     -0.06678      0.04000     -0.21000     -0.17000
N       2.26184     -1.30587     -0.51523      0.21000     -0.08000     -0.08000
7
Model[16]: IRIntensity=15.3452 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.7750 AMU;ForceConstant=50.2640 mDyne/A;FreqValue=2584.1783;Frequency=2584.1783 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000     -0.03000     -0.00000
C      -0.00000      1.56884     -0.06678      0.00000      0.59000     -0.26000
N      -0.00000      2.61175     -0.51523     -0.00000     -0.46001      0.20001
C      -1.35866     -0.78442     -0.06678      0.26000      0.14000      0.13000
N      -2.26184     -1.30587     -0.51523     -0.20001     -0.12000     -0.10000
C       1.35866     -0.78442     -0.06678     -0.26000      0.14000      0.13000
N       2.26184     -1.30587     -0.51523      0.20001     -0.12000     -0.10000
7
Model[17]: IRIntensity=15.3452 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.7750 AMU;ForceConstant=50.2640 mDyne/A;FreqValue=2584.1783;Frequency=2584.1783 cm^-1;FrequencyLabel=E;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145     -0.03000     -0.00000      0.00000
C      -0.00000      1.56884     -0.06678     -0.00000      0.00000     -0.00000
N      -0.00000      2.61175     -0.51523      0.00000     -0.00000      0.00000
C      -1.35866     -0.78442     -0.06678      0.44000      0.26000      0.23001
N      -2.26184     -1.30587     -0.51523     -0.35000     -0.20001     -0.17000
C       1.35866     -0.78442     -0.06678      0.44000     -0.26000     -0.23001
N       2.26184     -1.30587     -0.51523     -0.35000      0.20001      0.17000
7
Model[18]: IRIntensity=2.6725 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies;ReducedMass=12.7634 AMU;ForceConstant=50.3291 mDyne/A;FreqValue=2587.0231;Frequency=2587.0231 cm^-1;FrequencyLabel=A1;PATH=Calculation 2;FrequenciesFrequencies
P      -0.00000     -0.00000      0.80145      0.00000     -0.00000      0.02000
C      -0.00000      1.56884     -0.06678      0.00000      0.42000     -0.18001
N      -0.00000      2.61175     -0.51523     -0.00000     -0.33001      0.14000
C      -1.35866     -0.78442     -0.06678     -0.36001     -0.21000     -0.18001
N      -2.26184     -1.30587     -0.51523      0.28000      0.16000      0.14000
C       1.35866     -0.78442     -0.06678      0.36001     -0.21000     -0.18001
N       2.26184     -1.30587     -0.51523     -0.28000      0.16000      0.14000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~3160 cm-1)" peakShape="broad" model="MR2.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (~3160 cm-1)" peakShape="broad" model="MR2.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (~1740 cm-1)" peakShape="broad" model="MR2.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (~1510 cm-1)" peakShape="broad" model="MR2.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (~1510 cm-1)" peakShape="broad" model="MR2.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (~1360 cm-1)" peakShape="broad" model="MR2.10" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (~960 cm-1)" peakShape="broad" model="MR2.9" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (~960 cm-1)" peakShape="broad" model="MR2.6" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (~765 cm-1)" peakShape="broad" model="MR2.7" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (~615 cm-1)" peakShape="broad" model="MR2.4" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (~510 cm-1)" peakShape="broad" model="MR2.5" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (~173 cm-1)" peakShape="broad" model="MR2.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 1.006694E-06
##FIRSTX= 2.665709E+03
##FIRSTY= 1.016641E-02
##LASTX= 3.918680E+01
##NPOINTS= 2000
##MINY= 0
##MAXY= 1.006694
##XYDATA= (X++(Y..Y))
2665.7092A0099L35L53L71L90M10M33M57M83N10N39N72O07O43O85P28A8392
2643.3726A9220Q86R48J016J090J173J264J364J474J598J735J889K059C7969
2624.9778D0438K715K993L311L673M091M571N129N778O539P433Q494R757A16192
2606.5828A29287J5311J8016K1337K5437L0508L6788M4522N3925O5047E17694
2592.13F07786J00083J03004R3429O7791K7907j8235n9912q8661j01573F30443
2577.6768E37887q0425o7860n6405m6607l8498l1897k6558k2244j8752A32730
2563.2236A19142j1677j0095q776p671o739n949n275m697m199l768l393D3838
2546.1426D1060k525k302k103j928j770j629j503j389j286j194j110j033B0325
2527.7478A9425q41p89p39o95o53o15n80n47n17m89m63m38m16l95l75A0516
2505.4111A0177l23l09k94k80k69k56k45k35k25k15k07j98j90j83j76F404
2483.0745F241j56j51j45j40j35j30j25j21j17j14j09j06j02r9r6r2r0D126
2458.11D041q2p9p7p5p2p1o8o7o5o2Tn9n8n6n5n3n2n1m9m8m7m6m4Tj438A142
2422.6343@%S184N8JZKJUKJTKJKJKTJKsLQ7MTNMTNXOVPOPTQURQJ0RJ0C77
784.1784C88J1J2J3TJ4TJ6TJ7J8TK0K1K3TK6TK9L0L3L4L7M0M3M7N0N4A145
746.07477A209P0P6Q4R2J02J13J26J41J58J79K02K30K64L04L54M12M85E175
721.1103E860Q21R89J196J445J732K042K324K485K383J873R27k66j360B0377
701.40155A8034k276k028j713j402j121q81o76n04l56k25j07NJ14K27G440
680.37885G922O37Q17J034J294J628J983K413K873L291L530L472K628C4753
661.984C4220k150l210l615l528l173k725k284j892j561j290j069q93F082
643.5892E449n38m60l96l43k99k61k30k04j80j60j44j29j15j05r4q5A628
619.9386A558o4n9n3m9m5m0l8l4l1k8k5k4k1j8j7j5j3j2rTonmk%JKMI50
580.52106I57RJ0J2J4J5J8K0K1K5K6K9L2L6L8M2M7N0N5O1O6P3Q0Q8R7B028
546.3592B147P5J48J64J85K07K34K65L02L45L97M59N34O25P35Q71J036I966
522.7087A1445J763K077K402K697K914L044L120L186L190K920K126O53D0355
504.3138C7496l932m386m143l706l174k658k201j818j504j248j043q75F067
485.91898E437n40m66m03l52l08k72k40k13j91j70j53j39j24j14j03r4A469
462.26843A390p2o7o2n6n3m9m5m2l9l7l4l2k9k8k6k5k3k1k0j9j8j7j6E46
429.4205E32j3j2j1Tj0rqTpTnomUkUj%JTKMTNOPQJ0J2J3J5J7K0K2K6F08
378.17767F42L8M4N1N9O9Q1R4J11J33J58J89K30K78L38M10M93N84O65E358
351.89932F039N30K51r9m21p23p12o94o25n37m49l71l06k53k09j74j46I78
328.24878H73q9p7o6n8n0m5l9l4l1k8k5k2k0j9j6j5j4N3j1j0qUoUnmVlA89
283.57556A86kTjJ65KULKLMLMUNVOUPUQPRQRJ0RJ1J0J1J2TJ3TJ4TJ5J6F55
224.44926F72J8J9TK1K2TK4K5K6K8K9L1L2L5L6L8M1M3M6M8N2N5N9O3O8A644
188.97346A722O8R1R8J07J16J27J38J52J66J85K04K27K54K85L22L66M16E523
164.00902F076O43P54Q89J055J259J509J808K154K528K874L088L008K473C1568
144.30025C1726j011j734j935j732j293p46j54M59J101J789K548L394C6740
125.905396D2039O178O692O433M990K276j157m312o373p155o974o272n388B6460
107.510544B2716l092k557k123j772j489j260j072r19p93o88n99n27m64D951
87.80177D585l27k92k64k38k16j96j79j64j50j37j27j17j09j00r3q7A709
64.151245A633p0o6o2n8n5n1m9m5m3m1l9l6l5l3l1l0k9H33
39.1868H08  $$checkpoint
##END=$$ End of the RAMAN for P(CN)3
##END= $$ end of file