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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-488.144212
Energy at 298.15K-488.145370
HF Energy-487.787394
Nuclear repulsion energy92.496136
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=FULL/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 1014 968 0.37      
2 A1 387 370 30.68      
3 B2 2006 1916 1140.52      

Unscaled Zero Point Vibrational Energy (zpe) 1703.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1626.7 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=FULL/3-21G
ABC
2.41477 0.25866 0.23364

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.344
O2 0.000 1.427 -0.322
O3 0.000 -1.427 -0.322

Atom - Atom Distances (Å)
  P1 O2 O3
P11.57511.5751
O21.57512.8547
O31.57512.8547

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 129.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability