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All results from a given calculation for O3 (Ozone)

using model chemistry: MP3=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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-225.136743
Energy at 298.15K-225.137807
HF Energy-224.357152
Nuclear repulsion energy71.089744
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 MP3=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 1370 1370 0.60      
2 A1 802 802 6.11      
3 B2 1700 1700 39.37      

Unscaled Zero Point Vibrational Energy (zpe) 1935.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1935.8 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 MP3=FULL/aug-cc-pVTZ
ABC
3.84761 0.47632 0.42385

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.427
O2 0.000 1.052 -0.214
O3 0.000 -1.052 -0.214

Atom - Atom Distances (Å)
  O1 O2 O3
O11.23181.2318
O21.23182.1037
O31.23182.1037

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability