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All results from a given calculation for O3 (Ozone)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/3-21G*
 hartrees
Energy at 0K-223.944811
Energy at 298.15K 
HF Energy-223.746110
Nuclear repulsion energy62.227402
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 B2PLYP=FULLultrafine/3-21G*
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 959 959 0.11      
2 A1 536 536 5.04      
3 B2 1267 1267 38.70      

Unscaled Zero Point Vibrational Energy (zpe) 1381.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1381.1 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 B2PLYP=FULLultrafine/3-21G*
ABC
2.79106 0.37046 0.32705

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.502
O2 0.000 1.193 -0.251
O3 0.000 -1.193 -0.251

Atom - Atom Distances (Å)
  O1 O2 O3
O11.41031.4103
O21.41032.3853
O31.41032.3853

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 115.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability