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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-380.688055
Energy at 298.15K-380.691182
HF Energy-380.340611
Nuclear repulsion energy48.579123
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3252 3104 0.81      
2 A' 3158 3015 4.49      
3 A' 2382 2274 90.81      
4 A' 1475 1408 1.50      
5 A' 1047 1000 24.31      
6 A' 1006 960 0.52      
7 A' 750 716 0.92      
8 A" 921 879 39.48      
9 A" 861 822 24.36      

Unscaled Zero Point Vibrational Energy (zpe) 7425.2 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7088.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/cc-pV(T+d)Z
ABC
4.66683 0.54886 0.49110

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.596 0.000
H3 -0.831 1.689 0.000
H4 1.001 1.602 0.000
H5 -1.352 -0.783 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66811.08141.08322.3288
P21.66812.45202.39281.4206
H31.08142.45201.83432.5264
H41.08322.39281.83433.3503
H52.32881.42062.52643.3503

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.549 P2 C1 H3 124.819
P2 C1 H4 119.320 H3 C1 H4 115.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability