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All results from a given calculation for O3 (Ozone)

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-222.315165
Energy at 298.15K-222.316097
HF Energy-222.315165
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/STO-3G
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 1362 1362 0.00      
2 A1 638 638 6.40      
3 B2 1461 1461 14.08      

Unscaled Zero Point Vibrational Energy (zpe) 1730.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1730.3 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/STO-3G
ABC
3.04518 0.41448 0.36482

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.480
O2 0.000 1.128 -0.240
O3 0.000 -1.128 -0.240

Atom - Atom Distances (Å)
  O1 O2 O3
O11.33811.3381
O21.33812.2551
O31.33812.2551

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 114.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.121      
2 O -0.060      
3 O -0.060      


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 0.357 0.357
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.401 0.000 0.000
y 0.000 -14.845 0.000
z 0.000 0.000 -13.825
Traceless
 xyz
x 1.934 0.000 0.000
y 0.000 -1.732 0.000
z 0.000 0.000 -0.202
Polar
3z2-r2-0.405
x2-y22.444
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.309 0.000 0.000
y 0.000 2.472 0.000
z 0.000 0.000 0.437


<r2> (average value of r2) Å2
<r2> 31.662
(<r2>)1/2 5.627