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: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-491.657034
Energy at 298.15K-491.658186
HF Energy-491.450216
Nuclear repulsion energy97.921202
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 B2PLYP/cc-pVTZ
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 1054 1011 2.99      
2 A1 386 370 27.39      
3 B2 1343 1289 99.57      

Unscaled Zero Point Vibrational Energy (zpe) 1391.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1334.7 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 B2PLYP/cc-pVTZ
ABC
3.21636 0.28162 0.25895

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.290
O2 0.000 1.360 -0.272
O3 0.000 -1.360 -0.272

Atom - Atom Distances (Å)
  P1 O2 O3
P11.47181.4718
O21.47182.7204
O31.47182.7204

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 135.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability