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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-380.575109
Energy at 298.15K-380.578222
HF Energy-380.285615
Nuclear repulsion energy48.130218
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 MP4=FULL/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' 3256 3131        
2 A' 3161 3039        
3 A' 2396 2304        
4 A' 1503 1446        
5 A' 1059 1018        
6 A' 981 943        
7 A' 769 739        
8 A" 914 879        
9 A" 851 818        

Unscaled Zero Point Vibrational Energy (zpe) 7444.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7158.5 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 MP4=FULL/6-31G*
ABC
4.59983 0.53789 0.48158

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.083 0.000
P2 0.057 -0.603 0.000
H3 -0.836 1.708 0.000
H4 1.007 1.617 0.000
H5 -1.363 -0.775 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.68591.08921.09032.3381
P21.68592.47692.41491.4300
H31.08922.47691.84502.5379
H41.09032.41491.84503.3673
H52.33811.43002.53793.3673

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.904 P2 C1 H3 124.999
P2 C1 H4 119.334 H3 C1 H4 115.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability