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All results from a given calculation for O3 (Ozone)

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-225.361195
Energy at 298.15K-225.362235
HF Energy-225.361195
Nuclear repulsion energy70.587484
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 B1B95/6-31G(2df,p)
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 1338 1281 0.23      
2 A1 780 747 7.69      
3 B2 1334 1278 193.03      

Unscaled Zero Point Vibrational Energy (zpe) 1726.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1653.0 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 B1B95/6-31G(2df,p)
ABC
3.88162 0.46680 0.41669

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.425
O2 0.000 1.062 -0.213
O3 0.000 -1.062 -0.213

Atom - Atom Distances (Å)
  O1 O2 O3
O11.23941.2394
O21.23942.1250
O31.23942.1250

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.218      
2 O -0.109      
3 O -0.109      


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 0.602 0.602
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.201 0.000 0.000
y 0.000 -16.653 0.000
z 0.000 0.000 -15.376
Traceless
 xyz
x 1.813 0.000 0.000
y 0.000 -1.864 0.000
z 0.000 0.000 0.051
Polar
3z2-r20.102
x2-y22.451
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.200 0.000 0.000
y 0.000 3.731 0.000
z 0.000 0.000 1.428


<r2> (average value of r2) Å2
<r2> 29.859
(<r2>)1/2 5.464