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All results from a given calculation for O3 (Ozone)

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-224.261436
Energy at 298.15K-224.262510
HF Energy-224.261436
Nuclear repulsion energy72.562417
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 HF/6-31G*
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 1538 1382 0.30      
2 A1 849 763 12.04      
3 B2 1454 1307 786.17      

Unscaled Zero Point Vibrational Energy (zpe) 1920.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 1725.6 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 HF/6-31G*
ABC
4.23260 0.48937 0.43865

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.407
O2 0.000 1.038 -0.204
O3 0.000 -1.038 -0.204

Atom - Atom Distances (Å)
  O1 O2 O3
O11.20431.2043
O21.20432.0754
O31.20432.0754

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 119.008
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.326      
2 O -0.163      
3 O -0.163      


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 0.826 0.826
CHELPG 0.000 0.000 0.959 0.959
AIM 0.000 0.000 0.077 0.077
ESP 0.000 0.000 0.939 0.939


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.421 0.000 0.000
y 0.000 -17.366 0.000
z 0.000 0.000 -15.596
Traceless
 xyz
x 2.060 0.000 0.000
y 0.000 -2.358 0.000
z 0.000 0.000 0.298
Polar
3z2-r20.596
x2-y22.945
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.894 0.000 0.000
y 0.000 4.260 0.000
z 0.000 0.000 1.131


<r2> (average value of r2) Å2
<r2> 29.086
(<r2>)1/2 5.393