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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-416.591079
Energy at 298.15K-416.592525
Nuclear repulsion energy49.385089
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/aug-cc-pVTZ
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' 2213 2109 260.86      
2 A' 1145 1091 33.88      
3 A' 1001 954 24.31      

Unscaled Zero Point Vibrational Energy (zpe) 2179.4 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 2076.7 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/aug-cc-pVTZ
ABC
8.89224 0.67992 0.63162

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.488 0.000
O2 0.059 1.020 0.000
H3 -1.350 -0.839 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.50821.4521
O21.50822.3328
H31.45212.3328

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 103.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability