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All results from a given calculation for O3 (Ozone)

using model chemistry: CCD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-224.831315
Energy at 298.15K-224.832362
HF Energy-224.252923
Nuclear repulsion energy69.584011
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/6-31G**
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 1330 1247 0.24      
2 A1 769 721 7.99      
3 B2 1769 1658 11.02      

Unscaled Zero Point Vibrational Energy (zpe) 1933.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1813.2 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 CCD/6-31G**
ABC
3.64982 0.45757 0.40659

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
O2 0.000 1.073 -0.219
O3 0.000 -1.073 -0.219

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25891.2589
O21.25892.1463
O31.25892.1463

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability