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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-224.672340
Energy at 298.15K-224.673348
HF Energy-224.188235
Nuclear repulsion energy64.412653
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/LANL2DZ
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 1257 1211 9.71      
2 A1 683 657 10.48      
3 B2 3164 3047 4328.21      

Unscaled Zero Point Vibrational Energy (zpe) 2551.9 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2457.7 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 MP2/LANL2DZ
ABC
2.96458 0.39792 0.35083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.487
O2 0.000 1.151 -0.243
O3 0.000 -1.151 -0.243

Atom - Atom Distances (Å)
  O1 O2 O3
O11.36291.3629
O21.36292.3016
O31.36292.3016

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 115.204
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability