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All results from a given calculation for O3 (Ozone)

using model chemistry: wB97X-D/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/CEP-121G*
 hartrees
Energy at 0K-47.665229
Energy at 298.15K-47.666248
HF Energy-47.665229
Nuclear repulsion energy 
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 wB97X-D/CEP-121G*
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 1327 1327 0.07      
2 A1 727 727 9.30      
3 B2 1354 1354 241.27      

Unscaled Zero Point Vibrational Energy (zpe) 1703.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1703.5 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 wB97X-D/CEP-121G*
ABC
3.71265 0.45212 0.40303

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.435
O2 0.000 1.080 -0.218
O3 0.000 -1.080 -0.218

Atom - Atom Distances (Å)
  O1 O2 O3
O11.26151.2615
O21.26152.1592
O31.26152.1592

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.700
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.292      
2 O -0.146      
3 O -0.146      


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 0.683 0.683
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.365 0.000 0.000
y 0.000 -17.075 0.000
z 0.000 0.000 -15.693
Traceless
 xyz
x 2.019 0.000 0.000
y 0.000 -2.045 0.000
z 0.000 0.000 0.027
Polar
3z2-r20.053
x2-y22.709
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.048 0.000 0.000
y 0.000 4.207 0.000
z 0.000 0.000 1.376


<r2> (average value of r2) Å2
<r2> 25.503
(<r2>)1/2 5.050