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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-225.061157
Energy at 298.15K-225.062185
HF Energy-224.326734
Nuclear repulsion energy67.932480
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=FULL/TZVP
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 1153 1098 1.66      
2 A1 742 707 10.53      
3 B2 2325 2215 1555.93      

Unscaled Zero Point Vibrational Energy (zpe) 2110.3 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2010.4 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=FULL/TZVP
ABC
3.46413 0.43659 0.38773

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.450
O2 0.000 1.099 -0.225
O3 0.000 -1.099 -0.225

Atom - Atom Distances (Å)
  O1 O2 O3
O11.28971.2897
O21.28972.1973
O31.28972.1973

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability