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All results from a given calculation for O3 (Ozone)

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-224.935873
Energy at 298.15K-224.936832
HF Energy-224.293482
Nuclear repulsion energy69.281108
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/aug-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 1219 1181 0.26      
2 A1 737 714 4.26      
3 B2 894 866 489.26      

Unscaled Zero Point Vibrational Energy (zpe) 1424.8 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1380.2 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/aug-cc-pVDZ
ABC
3.66748 0.45196 0.40237

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.438
O2 0.000 1.080 -0.219
O3 0.000 -1.080 -0.219

Atom - Atom Distances (Å)
  O1 O2 O3
O11.26371.2637
O21.26372.1596
O31.26372.1596

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.398
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability