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All results from a given calculation for O3 (Ozone)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-225.092751
Energy at 298.15K-225.093808
HF Energy-224.355350
Nuclear repulsion energy70.607123
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/aug-cc-pVTZ
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 1336 1279 0.27      
2 A1 790 756 5.92      
3 B2 1664 1592 72.10      

Unscaled Zero Point Vibrational Energy (zpe) 1895.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1813.7 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/aug-cc-pVTZ
ABC
3.82343 0.46897 0.41773

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.429
O2 0.000 1.060 -0.214
O3 0.000 -1.060 -0.214

Atom - Atom Distances (Å)
  O1 O2 O3
O11.23981.2398
O21.23982.1201
O31.23982.1201

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability