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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-225.182065
Energy at 298.15K-225.183096
HF Energy-224.342558
Nuclear repulsion energy68.530428
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/aug-cc-pVTZ
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 1163 1107 1.71      
2 A1 745 709 5.56      
3 B2 2208 2101 965.19      

Unscaled Zero Point Vibrational Energy (zpe) 2058.1 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1958.1 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/aug-cc-pVTZ
ABC
3.52384 0.44437 0.39460

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.424
O2 0.000 1.075 -0.212
O3 0.000 -1.075 -0.212

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24951.2495
O21.24952.1503
O31.24952.1503

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability