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All results from a given calculation for HPO (Hydrogen phosphorus oxide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-416.415679
Energy at 298.15K-416.417139
HF Energy-416.122896
Nuclear repulsion energy49.734121
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 MP3/6-31G*
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' 2256 2118 304.10      
2 A' 1240 1164 37.23      
3 A' 1045 981 41.53      

Unscaled Zero Point Vibrational Energy (zpe) 2270.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2130.9 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 MP3/6-31G*
ABC
8.95374 0.69028 0.64088

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.483 0.000
O2 0.059 1.012 0.000
H3 -1.347 -0.855 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.49551.4538
O21.49552.3370
H31.45382.3370

picture of Hydrogen phosphorus oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 H3 104.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability