return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-22.683027
Energy at 298.15K-22.684377
HF Energy-22.477978
Nuclear repulsion energy12.564346
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/CEP-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' 2062 1993 388.02      
2 A' 922 891 35.85      
3 A' 787 760 1.76      

Unscaled Zero Point Vibrational Energy (zpe) 1885.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1822.0 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 MP2/CEP-31G
ABC
8.11659 0.55765 0.52180

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.061 -0.545 0.000
O2 0.061 1.126 0.000
H3 -1.409 -0.831 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.67101.4975
O21.67102.4478
H31.49752.4478

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 101.025
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability