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All results from a given calculation for O3 (Ozone)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-225.302927
Energy at 298.15K-225.303914
HF Energy-224.362474
Nuclear repulsion energy69.177832
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)=FULL/aug-cc-pVQZ
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 1175 1125        
2 A1 729 698        
3 B2 1087 1042        

Unscaled Zero Point Vibrational Energy (zpe) 1495.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 1432.5 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 CCSD(T)=FULL/aug-cc-pVQZ
ABC
3.64277 0.45110 0.40139

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
O2 0.000 1.081 -0.220
O3 0.000 -1.081 -0.220

Atom - Atom Distances (Å)
  O1 O2 O3
O11.26581.2658
O21.26582.1617
O31.26582.1617

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability