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: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-224.847610
Energy at 298.15K-224.848562
HF Energy-224.247606
Nuclear repulsion energy68.646423
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 QCISD/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 1221 1150 0.04      
2 A1 718 676 6.80      
3 B2 922 868 391.59      

Unscaled Zero Point Vibrational Energy (zpe) 1430.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1346.5 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 QCISD/6-31G**
ABC
3.59729 0.44382 0.39508

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.442
O2 0.000 1.090 -0.221
O3 0.000 -1.090 -0.221

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27551.2755
O21.27552.1793
O31.27552.1793

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability