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All results from a given calculation for O3 (Ozone)

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

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/6-31+G**
 hartrees
Energy at 0K-224.845550
Energy at 298.15K-224.846596
HF Energy-224.260240
Nuclear repulsion energy69.589016
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/6-31+G**
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 1321 1245 0.55      
2 A1 766 722 6.52      
3 B2 1745 1644 32.33      

Unscaled Zero Point Vibrational Energy (zpe) 1916.0 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1805.5 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/6-31+G**
ABC
3.67563 0.45679 0.40630

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.437
O2 0.000 1.074 -0.219
O3 0.000 -1.074 -0.219

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25851.2585
O21.25852.1481
O31.25852.1481

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.184
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability