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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-416.497918
Energy at 298.15K-416.499378
Nuclear repulsion energy49.778833
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 QCISD/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' 2200 2099 345.18      
2 A' 1198 1143 43.27      
3 A' 1047 999 46.69      

Unscaled Zero Point Vibrational Energy (zpe) 2222.9 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2120.8 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 QCISD/6-311G**
ABC
8.97099 0.69153 0.64204

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.482 0.000
O2 0.059 1.012 0.000
H3 -1.346 -0.859 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.49381.4541
O21.49382.3389
H31.45412.3389

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 105.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability