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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-224.876754
Energy at 298.15K-224.877774
HF Energy-224.238051
Nuclear repulsion energy67.465740
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 MP2=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 1174 1106 1.45      
2 A1 728 686 7.81      
3 B2 2374 2236 1459.13      

Unscaled Zero Point Vibrational Energy (zpe) 2137.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2014.0 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 MP2=FULL/6-31G*
ABC
3.36332 0.43246 0.38319

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.457
O2 0.000 1.104 -0.229
O3 0.000 -1.104 -0.229

Atom - Atom Distances (Å)
  O1 O2 O3
O11.29951.2995
O21.29952.2077
O31.29952.2077

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.313
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability