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All results from a given calculation for O3 (Ozone)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-222.349323
Energy at 298.15K-222.350227
HF Energy-222.349323
Nuclear repulsion energy64.866442
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 B3LYP/STO-3G
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 1298 1158 0.00      
2 A1 611 545 5.86      
3 B2 1362 1215 10.90      

Unscaled Zero Point Vibrational Energy (zpe) 1635.4 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1459.4 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 B3LYP/STO-3G
ABC
3.01679 0.40315 0.35563

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.477
O2 0.000 1.153 -0.238
O3 0.000 -1.153 -0.238

Atom - Atom Distances (Å)
  O1 O2 O3
O11.35701.3570
O21.35702.3068
O31.35702.3068

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.110      
2 O -0.055      
3 O -0.055      


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 0.312 0.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.406 0.000 0.000
y 0.000 -14.704 0.000
z 0.000 0.000 -13.808
Traceless
 xyz
x 1.850 0.000 0.000
y 0.000 -1.597 0.000
z 0.000 0.000 -0.253
Polar
3z2-r2-0.506
x2-y22.298
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.313 0.000 0.000
y 0.000 2.482 0.000
z 0.000 0.000 0.442


<r2> (average value of r2) Å2
<r2> 32.228
(<r2>)1/2 5.677