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All results from a given calculation for O3 (Ozone)

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-224.867522
Energy at 298.15K-224.868581
HF Energy-224.274083
Nuclear repulsion energy70.409530
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=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 1346 1266 0.59      
2 A1 795 748 9.51      
3 B2 1764 1659 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 1952.6 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1836.0 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 MP3=FULL/cc-pVDZ
ABC
3.71079 0.46937 0.41667

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.435
O2 0.000 1.060 -0.218
O3 0.000 -1.060 -0.218

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24451.2445
O21.24452.1192
O31.24452.1192

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability