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All results from a given calculation for O3 (Ozone)

using model chemistry: CCSD=FULL/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=FULL/cc-pVQZ
 hartrees
Energy at 0K-225.242678
Energy at 298.15K-225.243712
HF Energy-224.368694
Nuclear repulsion energy70.501798
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=FULL/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 1299 1299 0.01      
2 A1 776 776 6.77      
3 B2 1289 1289 228.25      

Unscaled Zero Point Vibrational Energy (zpe) 1681.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1681.6 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=FULL/cc-pVQZ
ABC
3.84377 0.46655 0.41605

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.428
O2 0.000 1.063 -0.214
O3 0.000 -1.063 -0.214

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24131.2413
O21.24132.1256
O31.24132.1256

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability