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All results from a given calculation for O3 (Ozone)

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-223.415015
Energy at 298.15K-223.415992
HF Energy-222.985095
Nuclear repulsion energy64.953224
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/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 1235 1235 6.33      
2 A1 624 624 5.28      
3 B2 2238 2238 789.50      

Unscaled Zero Point Vibrational Energy (zpe) 2048.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2048.9 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 MP3=FULL/3-21G*
ABC
2.88465 0.40986 0.35887

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.494
O2 0.000 1.134 -0.247
O3 0.000 -1.134 -0.247

Atom - Atom Distances (Å)
  O1 O2 O3
O11.35421.3542
O21.35422.2678
O31.35422.2678

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 113.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability