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All results from a given calculation for O3 (Ozone)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-224.963107
Energy at 298.15K-224.964165
HF Energy-224.342081
Nuclear repulsion energy70.435815
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 MP3/TZVP
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 1340 1253 0.84      
2 A1 794 742 10.16      
3 B2 1734 1622 7.61      

Unscaled Zero Point Vibrational Energy (zpe) 1933.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1808.6 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 MP3/TZVP
ABC
3.73393 0.46903 0.41669

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.434
O2 0.000 1.060 -0.217
O3 0.000 -1.060 -0.217

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24371.2437
O21.24372.1199
O31.24372.1199

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability