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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2=FULL/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-225.279362
Energy at 298.15K-225.280395
HF Energy-224.356978
Nuclear repulsion energy68.675474
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/cc-pVQZ
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 1172 1121 1.07      
2 A1 750 718 6.95      
3 B2 2194 2100 920.59      

Unscaled Zero Point Vibrational Energy (zpe) 2057.9 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1969.6 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 MP2=FULL/cc-pVQZ
ABC
3.53890 0.44624 0.39628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.446
O2 0.000 1.087 -0.223
O3 0.000 -1.087 -0.223

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27581.2758
O21.27582.1734
O31.27582.1734

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability