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All results from a given calculation for O3 (Ozone)

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-223.446142
Energy at 298.15K 
HF Energy-222.974576
Nuclear repulsion energy62.567723
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/3-21G*
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 990 952 0.15      
2 A1 506 487 3.13      
3 B2 1245i 1196i 1213.55      

Unscaled Zero Point Vibrational Energy (zpe) 125.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 120.9 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/3-21G*
ABC
2.87989 0.37240 0.32976

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.494
O2 0.000 1.190 -0.247
O3 0.000 -1.190 -0.247

Atom - Atom Distances (Å)
  O1 O2 O3
O11.40141.4014
O21.40142.3791
O31.40142.3791

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability