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All results from a given calculation for O3 (Ozone)

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-225.340412
Energy at 298.15K-225.341450
HF Energy-225.340412
Nuclear repulsion energy70.134648
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/cc-pVDZ
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 1341 1277 0.01      
2 A1 768 732 6.90      
3 B2 1346 1282 275.06      

Unscaled Zero Point Vibrational Energy (zpe) 1727.3 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 1645.4 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 wB97X-D/cc-pVDZ
ABC
3.81960 0.46121 0.41152

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.419
O2 0.000 1.066 -0.209
O3 0.000 -1.066 -0.209

Atom - Atom Distances (Å)
  O1 O2 O3
O11.23761.2376
O21.23762.1328
O31.23762.1328

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 119.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.292      
2 O -0.146      
3 O -0.146      


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 0.731 0.731
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.633 0.000 0.000
y 0.000 -17.404 0.000
z 0.000 0.000 -16.069
Traceless
 xyz
x 2.104 0.000 0.000
y 0.000 -2.053 0.000
z 0.000 0.000 -0.050
Polar
3z2-r2-0.101
x2-y22.771
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.708 0.000 0.000
y 0.000 3.613 0.000
z 0.000 0.000 1.022


<r2> (average value of r2) Å2
<r2> 30.504
(<r2>)1/2 5.523