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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-488.315711
Energy at 298.15K-488.316886
HF Energy-487.970405
Nuclear repulsion energy98.026885
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/3-21G*
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 1120 1072 0.44      
2 A1 391 374 27.30      
3 B2 1838 1758 835.90      

Unscaled Zero Point Vibrational Energy (zpe) 1674.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1601.9 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/3-21G*
ABC
2.90598 0.28698 0.26119

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.313
O2 0.000 1.355 -0.294
O3 0.000 -1.355 -0.294

Atom - Atom Distances (Å)
  P1 O2 O3
P11.48491.4849
O21.48492.7102
O31.48492.7102

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 131.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability