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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-414.172192
Energy at 298.15K-414.173593
HF Energy-413.945218
Nuclear repulsion energy46.122450
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/3-21G
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' 1987 1897 352.56      
2 A' 987 942 62.42      
3 A' 908 867 9.01      

Unscaled Zero Point Vibrational Energy (zpe) 1940.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1852.7 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/3-21G
ABC
8.67682 0.58434 0.54747

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.526 0.000
O2 0.059 1.101 0.000
H3 -1.367 -0.915 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.62651.4789
O21.62652.4696
H31.47892.4696

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 105.260
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability