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: B3LYPultrafine/aug-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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-491.884392
Energy at 298.15K-491.885543
HF Energy-491.884392
Nuclear repulsion energy98.135643
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 B3LYPultrafine/aug-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 1063 1029 4.42      
2 A1 385 373 27.84      
3 B2 1298 1256 93.53      

Unscaled Zero Point Vibrational Energy (zpe) 1373.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1329.0 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 B3LYPultrafine/aug-cc-pVTZ
ABC
3.10637 0.28458 0.26070

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.294
O2 0.000 1.355 -0.275
O3 0.000 -1.355 -0.275

Atom - Atom Distances (Å)
  P1 O2 O3
P11.47011.4701
O21.47012.7108
O31.47012.7108

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 134.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability