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All results from a given calculation for O3 (Ozone)

using model chemistry: TPSSh/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-311G*
 hartrees
Energy at 0K-225.478678
Energy at 298.15K-225.479675
HF Energy-225.478678
Nuclear repulsion energy69.215299
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 TPSSh/6-311G*
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 1227 1182 0.46      
2 A1 733 706 10.09      
3 B2 1146 1104 175.56      

Unscaled Zero Point Vibrational Energy (zpe) 1553.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1496.0 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 TPSSh/6-311G*
ABC
3.75212 0.44821 0.40038

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.433
O2 0.000 1.084 -0.216
O3 0.000 -1.084 -0.216

Atom - Atom Distances (Å)
  O1 O2 O3
O11.26371.2637
O21.26372.1686
O31.26372.1686

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.199      
2 O -0.099      
3 O -0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.594 0.594
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.774 0.000 0.000
y 0.000 3.792 0.000
z 0.000 0.000 1.116


<r2> (average value of r2) Å2
<r2> 30.908
(<r2>)1/2 5.559