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All results from a given calculation for O3 (Ozone)

using model chemistry: B3LYPultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-225.470789
Energy at 298.15K-225.471799
HF Energy-225.470789
Nuclear repulsion energy69.548197
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 B3LYPultrafine/6-311G*
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 1250 1207 0.47      
2 A1 748 722 10.54      
3 B2 1191 1151 183.60      

Unscaled Zero Point Vibrational Energy (zpe) 1594.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1540.5 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 B3LYPultrafine/6-311G*
ABC
3.79082 0.45245 0.40421

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.431
O2 0.000 1.079 -0.215
O3 0.000 -1.079 -0.215

Atom - Atom Distances (Å)
  O1 O2 O3
O11.25771.2577
O21.25772.1584
O31.25772.1584

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.203      
2 O -0.101      
3 O -0.101      


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 0.618 0.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.356 0.000 0.000
y 0.000 -17.309 0.000
z 0.000 0.000 -15.827
Traceless
 xyz
x 2.211 0.000 0.000
y 0.000 -2.217 0.000
z 0.000 0.000 0.006
Polar
3z2-r20.012
x2-y22.952
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.774 0.000 0.000
y 0.000 3.776 0.000
z 0.000 0.000 1.099


<r2> (average value of r2) Å2
<r2> 30.747
(<r2>)1/2 5.545