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All results from a given calculation for O3 (Ozone)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-225.486701
Energy at 298.15K-225.487643
HF Energy-225.486701
Nuclear repulsion energy67.623542
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 BLYP/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 1126 1122 0.69      
2 A1 683 680 8.05      
3 B2 970 967 142.66      

Unscaled Zero Point Vibrational Energy (zpe) 1389.5 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1384.1 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 BLYP/6-311G**
ABC
3.56887 0.42822 0.38234

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.444
O2 0.000 1.109 -0.222
O3 0.000 -1.109 -0.222

Atom - Atom Distances (Å)
  O1 O2 O3
O11.29371.2937
O21.29372.2187
O31.29372.2187

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.172      
2 O -0.086      
3 O -0.086      


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 0.548 0.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.423 0.000 0.000
y 0.000 -17.153 0.000
z 0.000 0.000 -15.888
Traceless
 xyz
x 2.097 0.000 0.000
y 0.000 -1.997 0.000
z 0.000 0.000 -0.100
Polar
3z2-r2-0.200
x2-y22.729
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.785 0.000 0.000
y 0.000 3.833 0.000
z 0.000 0.000 1.145


<r2> (average value of r2) Å2
<r2> 31.934
(<r2>)1/2 5.651