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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-225.139360
Energy at 298.15K-225.140388
HF Energy-224.340362
Nuclear repulsion energy68.258969
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 MP2/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 1158 1103 1.85      
2 A1 741 707 5.50      
3 B2 2245 2139 1100.98      

Unscaled Zero Point Vibrational Energy (zpe) 2071.9 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1974.3 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 MP2/aug-cc-pVTZ
ABC
3.48054 0.44138 0.39171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.426
O2 0.000 1.078 -0.213
O3 0.000 -1.078 -0.213

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25291.2529
O21.25292.1559
O31.25292.1559

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability