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All results from a given calculation for O3 (Ozone)

using model chemistry: PBE1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/TZVP
 hartrees
Energy at 0K-225.262706
Energy at 298.15K-225.263739
HF Energy-225.262706
Nuclear repulsion energy70.363784
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 PBE1PBE/TZVP
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 1307 1254 0.27      
2 A1 773 742 10.99      
3 B2 1272 1221 254.68      

Unscaled Zero Point Vibrational Energy (zpe) 1676.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1608.4 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 PBE1PBE/TZVP
ABC
3.91035 0.46221 0.41335

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.424
O2 0.000 1.068 -0.212
O3 0.000 -1.068 -0.212

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24271.2427
O21.24272.1355
O31.24272.1355

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.277      
2 O -0.138      
3 O -0.138      


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 0.693 0.693
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.441 0.000 0.000
y 0.000 -17.528 0.000
z 0.000 0.000 -15.985
Traceless
 xyz
x 2.316 0.000 0.000
y 0.000 -2.315 0.000
z 0.000 0.000 -0.001
Polar
3z2-r2-0.002
x2-y23.088
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.023 0.000 0.000
y 0.000 4.100 0.000
z 0.000 0.000 1.363


<r2> (average value of r2) Å2
<r2> 30.382
(<r2>)1/2 5.512