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All results from a given calculation for O3 (Ozone)

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-225.396937
Energy at 298.15K-225.397920
HF Energy-225.396937
Nuclear repulsion energy69.072434
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 B97D3/6-311+G(3df,2p)
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 1190 1174 0.01      
2 A1 724 714 4.13      
3 B2 1065 1051 207.88      

Unscaled Zero Point Vibrational Energy (zpe) 1489.3 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 1469.9 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 B97D3/6-311+G(3df,2p)
ABC
3.75248 0.44588 0.39852

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.433
O2 0.000 1.087 -0.216
O3 0.000 -1.087 -0.216

Atom - Atom Distances (Å)
  O1 O2 O3
O11.26621.2662
O21.26622.1743
O31.26622.1743

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 120.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.373      
2 O -0.186      
3 O -0.186      


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 0.618 0.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.634 0.000 0.000
y 0.000 -17.067 0.000
z 0.000 0.000 -16.027
Traceless
 xyz
x 1.912 0.000 0.000
y 0.000 -1.737 0.000
z 0.000 0.000 -0.176
Polar
3z2-r2-0.352
x2-y22.433
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.650 0.000 0.000
y 0.000 4.471 0.000
z 0.000 0.000 2.019


<r2> (average value of r2) Å2
<r2> 31.094
(<r2>)1/2 5.576