return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-380.591354
Energy at 298.15K-380.594487
HF Energy-380.314972
Nuclear repulsion energy48.358122
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 CCSD/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' 3235 3085        
2 A' 3144 2998        
3 A' 2314 2207        
4 A' 1500 1430        
5 A' 1066 1017        
6 A' 1008 962        
7 A' 779 743        
8 A" 918 875        
9 A" 857 818        

Unscaled Zero Point Vibrational Energy (zpe) 7410.9 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7066.3 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 CCSD/6-311G*
ABC
4.60935 0.54448 0.48696

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.075 0.000
P2 0.057 -0.599 0.000
H3 -0.836 1.696 0.000
H4 1.002 1.615 0.000
H5 -1.363 -0.777 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67451.08741.08842.3341
P21.67452.46252.40761.4315
H31.08742.46251.84002.5281
H41.08842.40761.84003.3641
H52.33411.43152.52813.3641

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.128 P2 C1 H3 124.783
P2 C1 H4 119.735 H3 C1 H4 115.481
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability