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All results from a given calculation for O3 (Ozone)

using model chemistry: M06-2X/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 M06-2X/STO-3G
 hartrees
Energy at 0K-222.331166
Energy at 298.15K-222.332092
HF Energy-222.331166
Nuclear repulsion energy66.379260
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 M06-2X/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 1387 1387 0.06      
2 A1 619 619 7.19      
3 B2 1509 1509 23.04      

Unscaled Zero Point Vibrational Energy (zpe) 1757.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1757.3 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 M06-2X/STO-3G
ABC
3.14087 0.42287 0.37270

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.473
O2 0.000 1.116 -0.236
O3 0.000 -1.116 -0.236

Atom - Atom Distances (Å)
  O1 O2 O3
O11.32271.3227
O21.32272.2326
O31.32272.2326

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 115.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.124      
2 O -0.062      
3 O -0.062      


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 0.382 0.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.393 0.000 0.000
y 0.000 -14.996 0.000
z 0.000 0.000 -13.863
Traceless
 xyz
x 2.037 0.000 0.000
y 0.000 -1.868 0.000
z 0.000 0.000 -0.169
Polar
3z2-r2-0.338
x2-y22.603
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 2.536 0.000
z 0.000 0.000 0.423


<r2> (average value of r2) Å2
<r2> 31.212
(<r2>)1/2 5.587