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All results from a given calculation for O3 (Ozone)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-224.847610
Energy at 298.15K-224.848558
HF Energy-224.247520
Nuclear repulsion energy68.634004
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 QCISD/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 1220 1162 0.04      
2 A1 717 683 6.79      
3 B2 919 875 392.18      

Unscaled Zero Point Vibrational Energy (zpe) 1428.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1360.2 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 QCISD/6-31G*
ABC
3.59514 0.44369 0.39495

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.425
O2 0.000 1.079 -0.213
O3 0.000 -1.079 -0.213

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25371.2537
O21.25372.1589
O31.25372.1589

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.862
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability