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All results from a given calculation for O3 (Ozone)

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-225.401758
Energy at 298.15K-225.402791
HF Energy-225.401758
Nuclear repulsion energy70.497550
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 B1B95/6-311G*
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 1314 1260 0.49      
2 A1 776 743 11.67      
3 B2 1286 1233 214.01      

Unscaled Zero Point Vibrational Energy (zpe) 1687.7 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1617.9 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 B1B95/6-311G*
ABC
3.90837 0.46448 0.41514

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.424
O2 0.000 1.065 -0.212
O3 0.000 -1.065 -0.212

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24061.2406
O21.24062.1303
O31.24062.1303

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.216      
2 O -0.108      
3 O -0.108      


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 0.647 0.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.276 0.000 0.000
y 0.000 -17.285 0.000
z 0.000 0.000 -15.736
Traceless
 xyz
x 2.234 0.000 0.000
y 0.000 -2.279 0.000
z 0.000 0.000 0.044
Polar
3z2-r20.088
x2-y23.009
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.770 0.000 0.000
y 0.000 3.733 0.000
z 0.000 0.000 1.085


<r2> (average value of r2) Å2
<r2> 30.157
(<r2>)1/2 5.492