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All results from a given calculation for O3 (Ozone)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-224.526287
Energy at 298.15K-224.527267
HF Energy-224.132512
Nuclear repulsion energy66.966101
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/6-31G
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 1132 1061 0.05      
2 A1 674 632 9.75      
3 B2 1403 1316 36.88      

Unscaled Zero Point Vibrational Energy (zpe) 1604.1 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1504.4 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 CISD/6-31G
ABC
3.45549 0.42133 0.37554

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.451
O2 0.000 1.118 -0.225
O3 0.000 -1.118 -0.225

Atom - Atom Distances (Å)
  O1 O2 O3
O11.30701.3070
O21.30702.2367
O31.30702.2367

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability