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All results from a given calculation for PO (Phosphorus monoxide)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-415.863667
Energy at 298.15K-415.863788
HF Energy-415.538740
Nuclear repulsion energy41.137522
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 MP4=FULL/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 Σ 1477 1421        

Unscaled Zero Point Vibrational Energy (zpe) 738.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 710.2 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 MP4=FULL/6-31G*
B
0.67085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.007
P2 0.000 0.000 0.537

Atom - Atom Distances (Å)
  O1 P2
O11.5435
P21.5435

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability