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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-224.957737
Energy at 298.15K-224.958764
HF Energy-224.282798
Nuclear repulsion energy67.905050
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/aug-cc-pVDZ
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 1148 1101 2.13      
2 A1 738 708 5.22      
3 B2 2282 2189 1245.48      

Unscaled Zero Point Vibrational Energy (zpe) 2084.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1998.7 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/aug-cc-pVDZ
ABC
3.41050 0.43800 0.38815

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.454
O2 0.000 1.097 -0.227
O3 0.000 -1.097 -0.227

Atom - Atom Distances (Å)
  O1 O2 O3
O11.29101.2910
O21.29102.1937
O31.29102.1937

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.344
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability