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All results from a given calculation for O3 (Ozone)

using model chemistry: B97D3/6-31G(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 B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-225.325434
Energy at 298.15K-225.326421
HF Energy-225.325434
Nuclear repulsion energy68.883058
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 B97D3/6-31G(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 1202 1202 0.37      
2 A1 725 725 5.88      
3 B2 1093 1093 146.91      

Unscaled Zero Point Vibrational Energy (zpe) 1509.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1509.7 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 B97D3/6-31G(2df,p)
ABC
3.69275 0.44464 0.39685

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.436
O2 0.000 1.089 -0.218
O3 0.000 -1.089 -0.218

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27011.2701
O21.27012.1773
O31.27012.1773

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.193      
2 O -0.097      
3 O -0.097      


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 0.533 0.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.173 0.000 0.000
y 0.000 -16.469 0.000
z 0.000 0.000 -15.356
Traceless
 xyz
x 1.740 0.000 0.000
y 0.000 -1.705 0.000
z 0.000 0.000 -0.035
Polar
3z2-r2-0.070
x2-y22.296
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.232 0.000 0.000
y 0.000 3.767 0.000
z 0.000 0.000 1.487


<r2> (average value of r2) Å2
<r2> 30.822
(<r2>)1/2 5.552