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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-47.091036
Energy at 298.15K-47.092045
HF Energy-46.648692
Nuclear repulsion energy36.190271
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/CEP-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 1279 1236 8.50      
2 A1 679 656 11.75      
3 B2 3096 2992 3434.73      

Unscaled Zero Point Vibrational Energy (zpe) 2526.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2441.7 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/CEP-31G
ABC
2.98498 0.39597 0.34959

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.485
O2 0.000 1.154 -0.243
O3 0.000 -1.154 -0.243

Atom - Atom Distances (Å)
  O1 O2 O3
O11.36401.3640
O21.36402.3072
O31.36402.3072

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 115.509
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability