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All results from a given calculation for O3 (Ozone)

using model chemistry: PBEPBEultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31+G**
 hartrees
Energy at 0K-225.234169
Energy at 298.15K-225.235142
HF Energy-225.234169
Nuclear repulsion energy68.248392
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 PBEPBEultrafine/6-31+G**
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 1189 1176 0.03      
2 A1 701 693 5.00      
3 B2 1082 1070 209.91      

Unscaled Zero Point Vibrational Energy (zpe) 1486.1 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1469.1 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 PBEPBEultrafine/6-31+G**
ABC
3.64101 0.43599 0.38936

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
O2 0.000 1.099 -0.220
O3 0.000 -1.099 -0.220

Atom - Atom Distances (Å)
  O1 O2 O3
O11.28171.2817
O21.28172.1988
O31.28172.1988

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.234      
2 O -0.117      
3 O -0.117      


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 0.643 0.643
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.805 0.000 0.000
y 0.000 -17.401 0.000
z 0.000 0.000 -16.316
Traceless
 xyz
x 2.054 0.000 0.000
y 0.000 -1.840 0.000
z 0.000 0.000 -0.213
Polar
3z2-r2-0.427
x2-y22.596
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.395 0.000 0.000
y 0.000 4.477 0.000
z 0.000 0.000 1.831


<r2> (average value of r2) Å2
<r2> 31.756
(<r2>)1/2 5.635