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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-490.584593
Energy at 298.15K-490.585716
HF Energy-490.222635
Nuclear repulsion energy90.940444
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 MP2/6-31G
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 950 909 4.74      
2 A1 365 349 39.98      
3 B2 2495 2388 8775.71      

Unscaled Zero Point Vibrational Energy (zpe) 1905.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1822.7 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 MP2/6-31G
ABC
2.72276 0.24359 0.22359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.324
O2 0.000 1.471 -0.304
O3 0.000 -1.471 -0.304

Atom - Atom Distances (Å)
  P1 O2 O3
P11.59901.5990
O21.59902.9416
O31.59902.9416

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 133.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability