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All results from a given calculation for O3 (Ozone)

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-224.954454
Energy at 298.15K-224.955437
HF Energy-224.311965
Nuclear repulsion energy69.680234
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/6-311G**
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 1249 1191 0.00      
2 A1 752 718 9.71      
3 B2 970 925 396.14      

Unscaled Zero Point Vibrational Energy (zpe) 1485.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1417.0 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/6-311G**
ABC
3.74222 0.45614 0.40658

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.433
O2 0.000 1.075 -0.217
O3 0.000 -1.075 -0.217

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25611.2561
O21.25612.1497
O31.25612.1497

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability