##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 E (2590~ cm-1)" peakShape="broad" model="Mi.18" xMax="2625" xMin="2540"    />
<PeakData id="3" title="3 E (~710 cm-1)" peakShape="broad" model="Mi.15" xMax="730" xMin="680"    />
<PeakData id="4" title="4 A1 (~660 cm-1)" peakShape="broad" model="Mi.13" xMax="670" xMin="655"    />
<PeakData id="8" title="8 E (~350 cm-1)" peakShape="broad" model="Mi.8" xMax="370" xMin="330"    />
<PeakData id="9" title="9 A1 (~150 cm-1)" peakShape="broad" model="Mi.6" xMax="160" xMin="130"    />
<PeakData id="10" title="10 E (~120 cm-1)" peakShape="broad" model="Mi.4" xMax="130" xMin="100"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 2.900901E+03
##FIRSTY= 1
##LASTX= 3.918680E+01
##NPOINTS= 2179
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
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524.0226I92616n5r1j35j90k56l33m24n19o07o56o26j628k00J64M99I88276
501.68597I93687P10O36N43M50L68K98K42J94J57J26J01Q1O4M9L8K8J9I97802
476.72156I97807joj1j6j9k3k6l0l3l5l9m2m5m7n1n3n7n9o3o5o9p3p6I96789
443.8736I96705q7r2r6j00j05j11j16j21j28j34j41j48j55j64j73j82I94461
420.22305I94258k14k26k40k54k69k86l04l23l45l68l92m21m50m83n20I88604
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378.17767I68088k800l169l603m117m726n454o325p375q645j0184j2050H85336
361.09674H68326k0199k3847k7787l1603l4487l5153l2036k3945j1104F32417
346.64365F51037K9025L4301L5157L3094K9572K5617K1803J8397J5473I06497
332.19055I17484R307P922O778N830N040M381L826L358K960K622K330I73919
315.10962I75783J675J512J367J241J130J031R43j733P50O86O29N76N30I86607
295.40085I87055M13L80L50L23K97K74K51K32K12J95J78J63j592J05R1I89004
273.06424I89069N3M0L0J8Qlj4k3l3m3n3o3p3q2r2j02j12j22j33j43j53I87809
242.84412I87633j88k00k12k26k38k53k67k82k98l15l32l51l70l91m12I82863
220.5075I82404m84n12n41n72o05o41o78p19p62q10q60r14r74j038j107I70004
198.1709I68739j356j453j562j680j811j955k115j201k510k730k976I44137
181.08997I40572l918m318m773n295n892o580p376q300r378j0638j2119H48125
164.00902H32208j8343k1204k4558k8456l2904l7827m2999m7939n1806D72805
149.55592D21653m3952l1525j5033L181K0281L3683M1772M4333M2325E53923
135.10283E84231K2570J4520O400j705r717j7438k4376k9613l1772k9301D62595
119.33581D54664Q247K3942L6079M3106M5227M3738M0150L5681L1102G88767
104.882706H11808J9770J6990J4649J2679J1024R631Q453P454O603N875I30185
89.11569I34893M239L831L473L158K882K636K418K223K050J894J753I67077
72.03475I68589J409J314J228J149J078J011R51Q95Q44P96P53P11O74I82040
52.32598I82646N75N47N20M96M72M50M30M11I86940
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 E (2590~ cm-1)" peakShape="broad" model="MR.18" xMax="2625" xMin="2540"    />
<PeakData id="3" title="3 E (~710 cm-1)" peakShape="broad" model="MR.15" xMax="730" xMin="680"    />
<PeakData id="4" title="4 A1 (~660 cm-1)" peakShape="broad" model="MR.13" xMax="670" xMin="655"    />
<PeakData id="8" title="8 E (~510 cm-1)" peakShape="broad" model="MR.10" xMax="530" xMin="490"    />
<PeakData id="8" title="8 E (~350 cm-1)" peakShape="broad" model="MR.8" xMax="370" xMin="330"    />
<PeakData id="9" title="9 A1 (~150 cm-1)" peakShape="broad" model="MR.6" xMax="160" xMin="130"    />
<PeakData id="10" title="10 E (~120 cm-1)" peakShape="broad" model="MR.4" xMax="130" xMin="100"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 1.006694E-06
##FIRSTX= 2.900901E+03
##FIRSTY= 0
##LASTX= 3.918680E+01
##NPOINTS= 2179
##MINY= 0
##MAXY= 1.006694
##XYDATA= (X++(Y..Y))
2900.9006@%S08M47K24K23K48J9J438M4TM6M7M8M9N1N2N3N5N6N8N9O2C385
2730.091C450O7O8P1P2P5P7P9Q2Q5Q7R0R2R6R9J02J06J09J14J17J21E384
2701.185E514J35J40J45J51J56J63J68J76J83J90J98K07K15K25K35K45H702
2677.5344H971K80K94L09L23L39L57L75L95j544L35L53L71L90M10M33A2848
2655.1978A3331N10N39N72O07O43O85P28P77Q28Q86R48J016J090J173B5597
2634.175B6961J474J598J735J889K059K253K469K715K993L311L673M091F1792
2615.7803F6921N778O539P433Q494R757J1270J3095J5311J8016K1337B09388
2600.0132B39896L6788M4522N3925O5047P7516R0092J00083J03004R3429I72093
2585.56A000000j8235n9912q8661j01573j01176r2556q0425o7860n6405B86590
2571.1072B48092l1897k6558k2244j8752j5911j3588j1677j0095q776H0923
2556.654G4184n949n275m697m199l768l393l065k778k525k302k103j928C0432
2538.259B8803j503j389j286j194j110j033r63r00q41p89p39o95o53A5093
2518.5503A4513n47n17m89m63m38m16l95l75l57l39l23l09k94k80k69H446
2496.2136H201k35k25k15k07j98j90j83j76j68j63j56j51j45j40j35j30E259
2472.5632E138j17j14j09j06j02r9r6r2r0q7q5q2p9p7p5p2p1o8o7o5o2C261
2442.343C202n8n6n5n3n2n1m9m8m7m6m4Tj438j9k48k23k24m47%S181N8E9
863.0135F0JXKJUKJTKJKJKTJKsLQ7MTNMTNXOVPOPTQURQJ0RJ0J1UJ2J3D37
777.6088D51J4J6TJ7J8TK0K1K3TK6TK9L0L3L4L7M0M3M7N0N4N9O4P0P6A439
740.8191A531J02J13J26J41J58J79K02K30K64L04L54M12M85N74O85Q21G670
717.1686H866J445J732K042K324K485K383J873R27k66j360k074k343A5758
698.7737A3730j713j402j121q81o76n04l56k25j07NJ14K27L49M82O37I376
676.4371A0410J294J628J983K413K873L291L530L472K628J231n33k150B8860
658.04224B5245l528l173k725k284j892j561j290j069q93p48o33n38m60D055
638.3335C712k99k61k30k04j80j60j44j29j15j05r4q5p8p0o4n9n3m9A288
612.0551A248l8l4l1k8k5k4k1j8j7j5j3j2rTonmk%JKMOPRJ0J2J4J5J8A055
570.0097A076K5K6K9L2L6L8M2M7N0N5O1O6P3Q0Q8R7J07J19P5J48J64B719
539.7896B926K34K65L02L45L97M59N34O25P35Q71J036J237J479J763A5285
518.7669A7687K697K914L044L120L186L190K920K126O53j182k859l932B9178
500.37207B5035l706l174k658k201j818j504j248j043q75p41o30n40m66D028
480.6633C676l08k72k40k13j91j70j53j39j24j14j03r4q6p9p2o7o2n6A080
454.38495A031m5m2l9l7l4l2k9k8k6k5k3k1k0j9j8j7j6j4Tj3j2j1Tj0D66
420.22305D58qpTnomUkUj%JTKMTNOPQJ0J2J3J5J7K0K2K6K9L4L8M4N1N9I03
370.29416I84R4J11J33J58J89K30K78L38M10M93N84O65O91O81N30K51F721
346.64365F300p23p12o94o25n37m49l71l06k53k09j74j46j23j05q9p7F41
322.99313E83n0m5l9l4l1k8k5k2k0j9j6j5j4N3j1j0qUoUnmVlklkTjJ65C48
275.69208C50KLKLMLMUNVOUPUQPRQRJ0RJ1J0J1J2TJ3TJ4TJ5J6TJ7J8J9G28
219.19359G49K2TK4K5K6K8K9L1L2L5L6L8M1M3M6M8N2N5N9O3O8P2P8O8A881
185.03171A979J07J16J27J38J52J66J85K04K27K54K85L22L66M16M79N53F719
161.3812G473Q89J055J259J509J808K154K528K874L088L008K473J450C1726
142.98633C0715j734j935j732j293p46j54M59J101J789K548L394M328D2039
124.59148D8217O692O433M990K276j157m312o373p155o974o272n388m517B2716
106.196625A9624k557k123j772j489j260j072r19p93o88n99n27m64m10D585
86.487854D258k92k64k38k16j96j79j64j50j37j27j17j09j00r3q7q0p6A563
61.523407A497o2n8n5n1m9m5m3m1l9l6l5l3l1l0k9H33
39.1868H08  $$checkpoint
##END=$$ End of the RAMAN for P(CN)3
##END= $$ end of file