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All results from a given calculation for O3 (Ozone)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-224.895764
Energy at 298.15K-224.896751
HF Energy-224.235361
Nuclear repulsion energy67.075400
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 MP4=FULL/6-31G*
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 1116 1073        
2 A1 682 656        
3 B2 1599 1538        

Unscaled Zero Point Vibrational Energy (zpe) 1698.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1633.5 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 MP4=FULL/6-31G*
ABC
3.42236 0.42417 0.37740

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.453
O2 0.000 1.115 -0.227
O3 0.000 -1.115 -0.227

Atom - Atom Distances (Å)
  O1 O2 O3
O11.30551.3055
O21.30552.2292
O31.30552.2292

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability