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All results from a given calculation for O3 (Ozone)

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-224.937529
Energy at 298.15K-224.938589
HF Energy-224.316329
Nuclear repulsion energy70.560014
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/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 1347 1286 0.05      
2 A1 798 762 11.16      
3 B2 1720 1643 31.77      

Unscaled Zero Point Vibrational Energy (zpe) 1932.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1845.4 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/6-311G**
ABC
3.80560 0.46875 0.41735

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.430
O2 0.000 1.060 -0.215
O3 0.000 -1.060 -0.215

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24081.2408
O21.24082.1206
O31.24082.1206

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability