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All results from a given calculation for O3 (Ozone)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-225.326742
Energy at 298.15K 
HF Energy-225.075233
Nuclear repulsion energy68.502881
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 B2PLYP=FULLultrafine/6-311G*
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 1136 1136 0.07      
2 A1 715 715 9.44      
3 B2 1190 1190 31.72      

Unscaled Zero Point Vibrational Energy (zpe) 1520.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1520.2 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 B2PLYP=FULLultrafine/6-311G*
ABC
3.62805 0.44050 0.39281

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.440
O2 0.000 1.094 -0.220
O3 0.000 -1.094 -0.220

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27751.2775
O21.27752.1875
O31.27752.1875

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability