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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-380.687204
Energy at 298.15K-380.690321
HF Energy-380.345672
Nuclear repulsion energy48.624861
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 MP2/aug-cc-pVQZ
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' 3267 3103 0.08      
2 A' 3163 3004 2.08      
3 A' 2433 2310 73.23      
4 A' 1453 1379 2.80      
5 A' 1038 986 23.08      
6 A' 1004 954 4.98      
7 A' 744 706 1.23      
8 A" 911 865 21.06      
9 A" 857 814 43.70      

Unscaled Zero Point Vibrational Energy (zpe) 7434.6 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7060.7 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 MP2/aug-cc-pVQZ
ABC
4.66445 0.55002 0.49201

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

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 -0.834 1.685 0.000
H4 1.003 1.596 0.000
H5 -1.349 -0.774 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66771.08081.08252.3195
P21.66772.44812.38791.4163
H31.08082.44811.83952.5115
H41.08252.38791.83953.3389
H52.31951.41632.51153.3389

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.209 P2 C1 H3 124.535
P2 C1 H4 118.974 H3 C1 H4 116.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability