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All results from a given calculation for O3 (Ozone)

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-225.234108
Energy at 298.15K-225.235088
HF Energy-225.012712
Nuclear repulsion energy67.961991
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 B2PLYP/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1139 1139 0.00      
2 A1 698 698 7.13      
3 B2 1219 1219 26.48      

Unscaled Zero Point Vibrational Energy (zpe) 1527.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1527.5 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 B2PLYP/6-31G**
ABC
3.53665 0.43467 0.38709

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.446
O2 0.000 1.101 -0.223
O3 0.000 -1.101 -0.223

Atom - Atom Distances (Å)
  O1 O2 O3
O11.28821.2882
O21.28822.2021
O31.28822.2021

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.198      
2 O -0.099      
3 O -0.099      


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 0.523 0.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.371 0.000 0.000
y 0.000 -16.705 0.000
z 0.000 0.000 -15.723
Traceless
 xyz
x 1.843 0.000 0.000
y 0.000 -1.658 0.000
z 0.000 0.000 -0.185
Polar
3z2-r2-0.370
x2-y22.334
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.929 0.000 0.000
y 0.000 3.566 0.000
z 0.000 0.000 1.236


<r2> (average value of r2) Å2
<r2> 31.525
(<r2>)1/2 5.615