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All results from a given calculation for O3 (Ozone)

using model chemistry: LSDA/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 LSDA/STO-3G
 hartrees
Energy at 0K-221.248417
Energy at 298.15K-221.249316
HF Energy-221.248417
Nuclear repulsion energy64.797541
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 LSDA/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 1285 1151 0.22      
2 A1 614 550 5.87      
3 B2 1293 1158 15.56      

Unscaled Zero Point Vibrational Energy (zpe) 1595.8 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 1429.0 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 LSDA/STO-3G
ABC
3.10822 0.39873 0.35340

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.475
O2 0.000 1.150 -0.238
O3 0.000 -1.150 -0.238

Atom - Atom Distances (Å)
  O1 O2 O3
O11.35291.3529
O21.35292.2992
O31.35292.2992

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.117      
2 O -0.058      
3 O -0.058      


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 0.304 0.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.408 0.000 0.000
y 0.000 -14.677 0.000
z 0.000 0.000 -13.771
Traceless
 xyz
x 1.816 0.000 0.000
y 0.000 -1.588 0.000
z 0.000 0.000 -0.228
Polar
3z2-r2-0.456
x2-y22.269
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.319 0.000 0.000
y 0.000 2.384 0.000
z 0.000 0.000 0.432


<r2> (average value of r2) Å2
<r2> 32.365
(<r2>)1/2 5.689