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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-223.471243
Energy at 298.15K-223.472230
HF Energy-222.977771
Nuclear repulsion energy63.326673
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 MP2/3-21G
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 1271 1213 10.15      
2 A1 634 605 8.10      
3 B2 3116 2974 3498.30      

Unscaled Zero Point Vibrational Energy (zpe) 2510.1 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2395.9 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 MP2/3-21G
ABC
2.72306 0.39040 0.34144

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.508
O2 0.000 1.162 -0.254
O3 0.000 -1.162 -0.254

Atom - Atom Distances (Å)
  O1 O2 O3
O11.38941.3894
O21.38942.3236
O31.38942.3236

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 113.485
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability