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All results from a given calculation for H3PO (Phosphine oxide)

using model chemistry: MP4/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-417.841150
Energy at 298.15K-417.845622
HF Energy-417.397711
Nuclear repulsion energy65.602370
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/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2457 2457        
2 A1 1275 1275        
3 A1 1157 1157        
4 E 2441 2441        
4 E 2441 2441        
5 E 1146 1146        
5 E 1146 1146        
6 E 852 852        
6 E 852 852        

Unscaled Zero Point Vibrational Energy (zpe) 6883.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6883.6 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/cc-pV(T+d)Z
ABC
3.55607 0.57488 0.57488

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.382
O2 0.000 0.000 -1.101
H3 0.000 1.252 1.027
H4 -1.084 -0.626 1.027
H5 1.084 -0.626 1.027

Atom - Atom Distances (Å)
  P1 O2 H3 H4 H5
P11.48291.40861.40861.4086
O21.48292.46922.46922.4692
H31.40862.46922.16882.1688
H41.40862.46922.16882.1688
H51.40862.46922.16882.1688

picture of Phosphine oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 H3 117.260 O2 P1 H4 117.260
O2 P1 H5 117.260 H3 P1 H4 100.679
H3 P1 H5 100.679 H4 P1 H5 100.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability