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All results from a given calculation for O3 (Ozone)

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-224.950218
Energy at 298.15K-224.951243
HF Energy-224.313369
Nuclear repulsion energy69.945064
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 CCSD/6-311G*
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 1274 1215 0.01      
2 A1 767 731 10.07      
3 B2 1266 1208 163.07      

Unscaled Zero Point Vibrational Energy (zpe) 1653.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1576.8 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 CCSD/6-311G*
ABC
3.75346 0.46017 0.40991

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.433
O2 0.000 1.070 -0.216
O3 0.000 -1.070 -0.216

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25151.2515
O21.25152.1403
O31.25152.1403

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.530
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability