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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-380.592233
Energy at 298.15K-380.595363
HF Energy-380.314886
Nuclear repulsion energy48.321507
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/6-311G*
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' 3229 3091 2.77      
2 A' 3138 3004 7.27      
3 A' 2312 2213 115.33      
4 A' 1499 1435 1.16      
5 A' 1065 1020 37.31      
6 A' 1002 959 0.21      
7 A' 778 745 0.42      
8 A" 918 879 57.42      
9 A" 855 819 33.26      

Unscaled Zero Point Vibrational Energy (zpe) 7397.3 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7082.2 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/6-311G*
ABC
4.60745 0.54346 0.48612

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.076 0.000
P2 0.057 -0.600 0.000
H3 -0.836 1.698 0.000
H4 1.003 1.616 0.000
H5 -1.364 -0.777 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67611.08791.08912.3351
P21.67612.46532.40921.4317
H31.08792.46531.84042.5309
H41.08912.40921.84043.3656
H52.33511.43172.53093.3656

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.107 P2 C1 H3 124.868
P2 C1 H4 119.704 H3 C1 H4 115.428
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability