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

using model chemistry: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-416.446560
Energy at 298.15K-416.448010
HF Energy-416.123473
Nuclear repulsion energy49.240886
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 CCSD(T)/6-31G**
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' 2210 2096        
2 A' 1150 1091        
3 A' 1029 976        

Unscaled Zero Point Vibrational Energy (zpe) 2194.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2081.5 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 CCSD(T)/6-31G**
ABC
9.02334 0.67426 0.62738

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.058 -0.489 0.000
O2 0.058 1.024 0.000
H3 -1.342 -0.868 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.51301.4508
O21.51302.3542
H31.45082.3542

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 105.166
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability