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: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-225.132784
Energy at 298.15K-225.133758
HF Energy-224.339050
Nuclear repulsion energy68.678139
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(T)/cc-pVTZ
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 1153 1124        
2 A1 715 697        
3 B2 1054 1027        

Unscaled Zero Point Vibrational Energy (zpe) 1461.2 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1424.4 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(T)/cc-pVTZ
ABC
3.55384 0.44575 0.39607

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.445
O2 0.000 1.087 -0.222
O3 0.000 -1.087 -0.222

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27561.2756
O21.27562.1746
O31.27562.1746

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.948
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability