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All results from a given calculation for O3 (Ozone)

using model chemistry: M06-2X/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G**
 hartrees
Energy at 0K-225.302579
Energy at 298.15K-225.303626
HF Energy-225.302579
Nuclear repulsion energy70.577735
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 M06-2X/6-31G**
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 1386 1317 0.15      
2 A1 785 746 9.14      
3 B2 1418 1348 246.47      

Unscaled Zero Point Vibrational Energy (zpe) 1794.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1705.8 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 M06-2X/6-31G**
ABC
3.86884 0.46703 0.41673

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.426
O2 0.000 1.062 -0.213
O3 0.000 -1.062 -0.213

Atom - Atom Distances (Å)
  O1 O2 O3
O11.23971.2397
O21.23972.1245
O31.23972.1245

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.260      
2 O -0.130      
3 O -0.130      


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 0.690 0.690
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.358 0.000 0.000
y 0.000 -16.995 0.000
z 0.000 0.000 -15.580
Traceless
 xyz
x 1.930 0.000 0.000
y 0.000 -2.026 0.000
z 0.000 0.000 0.096
Polar
3z2-r20.192
x2-y22.637
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.917 0.000 0.000
y 0.000 3.771 0.000
z 0.000 0.000 1.175


<r2> (average value of r2) Å2
<r2> 30.004
(<r2>)1/2 5.478