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All results from a given calculation for O3 (Ozone)

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-224.864785
Energy at 298.15K-224.865841
HF Energy-224.273375
Nuclear repulsion energy70.210403
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/cc-pVDZ
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 1329 1272 0.10      
2 A1 788 754 9.76      
3 B2 1725 1650 17.68      

Unscaled Zero Point Vibrational Energy (zpe) 1921.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1837.8 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/cc-pVDZ
ABC
3.73287 0.46527 0.41371

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.434
O2 0.000 1.064 -0.217
O3 0.000 -1.064 -0.217

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24741.2474
O21.24742.1285
O31.24742.1285

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.109
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability