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All results from a given calculation for O3 (Ozone)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-224.877380
Energy at 298.15K-224.878443
HF Energy-224.319421
Nuclear repulsion energy71.287129
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 CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1401 1296 0.12      
2 A1 816 755 12.67      
3 B2 1544 1429 182.80      

Unscaled Zero Point Vibrational Energy (zpe) 1880.7 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1740.2 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 CISD/6-311G*
ABC
3.97459 0.47561 0.42478

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.420
O2 0.000 1.053 -0.210
O3 0.000 -1.053 -0.210

Atom - Atom Distances (Å)
  O1 O2 O3
O11.22711.2271
O21.22712.1052
O31.22712.1052

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability