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 O3 (Ozone)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-224.563432
Energy at 298.15K-224.564431
HF Energy-224.130684
Nuclear repulsion energy66.646100
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 CCD/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 1156 1109 0.80      
2 A1 685 658 9.12      
3 B2 1864 1789 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 1852.5 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1777.5 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 CCD/6-31G
ABC
3.30682 0.42115 0.37357

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.461
O2 0.000 1.119 -0.230
O3 0.000 -1.119 -0.230

Atom - Atom Distances (Å)
  O1 O2 O3
O11.31501.3150
O21.31502.2372
O31.31502.2372

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability