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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-416.456600
Energy at 298.15K-416.458041
HF Energy-416.137331
Nuclear repulsion energy48.610932
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/cc-pVDZ
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' 2205 2096 324.27      
2 A' 1095 1040 19.45      
3 A' 1011 961 26.83      

Unscaled Zero Point Vibrational Energy (zpe) 2155.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2048.3 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/cc-pVDZ
ABC
8.75169 0.65745 0.61152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.496 0.000
O2 0.059 1.037 0.000
H3 -1.362 -0.861 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.53331.4670
O21.53332.3713
H31.46702.3713

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 104.419
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability