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All results from a given calculation for PO2 (Phosphorus dioxide)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-490.870537
Energy at 298.15K 
HF Energy-490.413009
Nuclear repulsion energy98.612207
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
3.28281 0.28533 0.26251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.287
O2 0.000 1.358 -0.269
O3 0.000 -1.358 -0.269

Atom - Atom Distances (Å)
  P1 O2 O3
P11.46731.4673
O21.46732.7150
O31.46732.7150

picture of Phosphorus dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 O3 135.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability