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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-416.613701
Energy at 298.15K-416.615153
HF Energy-416.159379
Nuclear repulsion energy49.457269
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=FULL/6-311G*
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' 2170 2055 372.13      
2 A' 1148 1087 28.04      
3 A' 1043 988 46.76      

Unscaled Zero Point Vibrational Energy (zpe) 2179.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2064.6 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 MP2=FULL/6-311G*
ABC
8.97016 0.68153 0.63341

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.485 0.000
O2 0.059 1.019 0.000
H3 -1.346 -0.872 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.50431.4572
O21.50432.3559
H31.45722.3559

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 105.397
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability