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All results from a given calculation for O3 (Ozone)

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-223.416438
Energy at 298.15K-223.417409
HF Energy-222.984657
Nuclear repulsion energy64.753106
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 CCD/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 1206 1153 1.81      
2 A1 619 592 5.97      
3 B2 1989 1902 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 1906.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1823.7 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 CCD/3-21G*
ABC
2.90754 0.40564 0.35597

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.492
O2 0.000 1.140 -0.246
O3 0.000 -1.140 -0.246

Atom - Atom Distances (Å)
  O1 O2 O3
O11.35751.3575
O21.35752.2796
O31.35752.2796

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 114.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability