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All results from a given calculation for O3 (Ozone)

using model chemistry: CCSD=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-224.882058
Energy at 298.15K-224.883077
HF Energy-224.270204
Nuclear repulsion energy69.581913
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-pVDZ
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 1252 1252 0.03      
2 A1 754 754 8.77      
3 B2 1237 1237 139.70      

Unscaled Zero Point Vibrational Energy (zpe) 1621.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1621.5 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=FULL/cc-pVDZ
ABC
3.68760 0.45628 0.40604

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.437
O2 0.000 1.075 -0.218
O3 0.000 -1.075 -0.218

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25841.2584
O21.25842.1494
O31.25842.1494

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability