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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-380.547971
Energy at 298.15K-380.551105
HF Energy-380.286163
Nuclear repulsion energy48.347225
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 CCD/6-31G*
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' 3277 3102 2.60      
2 A' 3185 3015 4.24      
3 A' 2403 2275 123.30      
4 A' 1521 1439 1.05      
5 A' 1071 1014 38.58      
6 A' 1021 967 2.63      
7 A' 780 739 0.70      
8 A" 928 878 49.90      
9 A" 864 818 30.57      

Unscaled Zero Point Vibrational Energy (zpe) 7525.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7123.0 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 CCD/6-31G*
ABC
4.61689 0.54390 0.48658

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

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 -0.833 1.702 0.000
H4 1.005 1.609 0.000
H5 -1.363 -0.775 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67361.08861.08912.3316
P21.67362.46672.40351.4305
H31.08862.46671.84082.5327
H41.08912.40351.84083.3607
H52.33161.43052.53273.3607

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.067 P2 C1 H3 125.175
P2 C1 H4 119.410 H3 C1 H4 115.415
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability