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All results from a given calculation for O3 (Ozone)

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-225.310389
Energy at 298.15K-225.311352
HF Energy-225.310389
Nuclear repulsion energy 
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 wB97X-D/SDD
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 1170 1170 0.31      
2 A1 673 673 11.18      
3 B2 1146 1146 142.40      

Unscaled Zero Point Vibrational Energy (zpe) 1494.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1494.2 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 wB97X-D/SDD
ABC
3.44857 0.42205 0.37603

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.451
O2 0.000 1.117 -0.226
O3 0.000 -1.117 -0.226

Atom - Atom Distances (Å)
  O1 O2 O3
O11.30651.3065
O21.30652.2348
O31.30652.2348

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.174      
2 O -0.087      
3 O -0.087      


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 0.531 0.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.475 0.000 0.000
y 0.000 -17.837 0.000
z 0.000 0.000 -16.138
Traceless
 xyz
x 2.513 0.000 0.000
y 0.000 -2.531 0.000
z 0.000 0.000 0.018
Polar
3z2-r20.036
x2-y23.362
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.610 0.000 0.000
y 0.000 4.249 0.000
z 0.000 0.000 1.038


<r2> (average value of r2) Å2
<r2> 32.510
(<r2>)1/2 5.702