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All results from a given calculation for O3 (Ozone)

using model chemistry: BLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-224.172222
Energy at 298.15K-224.173052
HF Energy-224.172222
Nuclear repulsion energy62.539981
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/3-21G*
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 1022 1015 0.64      
2 A1 530 526 4.73      
3 B2 957 950 43.61      

Unscaled Zero Point Vibrational Energy (zpe) 1253.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1245.8 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/3-21G*
ABC
2.91817 0.37064 0.32887

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.491
O2 0.000 1.192 -0.245
O3 0.000 -1.192 -0.245

Atom - Atom Distances (Å)
  O1 O2 O3
O11.40131.4013
O21.40132.3848
O31.40132.3848

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.628
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.114      
2 O -0.057      
3 O -0.057      


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 0.359 0.359
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.085 0.000 0.000
y 0.000 -16.075 0.000
z 0.000 0.000 -15.403
Traceless
 xyz
x 1.654 0.000 0.000
y 0.000 -1.331 0.000
z 0.000 0.000 -0.323
Polar
3z2-r2-0.646
x2-y21.990
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.494 0.000 0.000
y 0.000 3.686 0.000
z 0.000 0.000 0.842


<r2> (average value of r2) Å2
<r2> 35.124
(<r2>)1/2 5.927