return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-490.554083
Energy at 298.15K-490.555177
HF Energy-490.226636
Nuclear repulsion energy91.500667
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 CCD/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 A1 921 884 1.40      
2 A1 350 336 31.24      
3 B2 1597 1532 1243.77      

Unscaled Zero Point Vibrational Energy (zpe) 1434.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1376.1 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 CCD/6-31G
ABC
2.16694 0.25742 0.23009

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.363
O2 0.000 1.431 -0.340
O3 0.000 -1.431 -0.340

Atom - Atom Distances (Å)
  P1 O2 O3
P11.59421.5942
O21.59422.8616
O31.59422.8616

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 127.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability