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All results from a given calculation for O3 (Ozone)

using model chemistry: HF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-224.280680
Energy at 298.15K-224.281761
HF Energy-224.280680
Nuclear repulsion energy73.017205
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 HF/cc-pVDZ
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 1534 1392 0.46      
2 A1 868 788 14.50      
3 B2 1424 1293 791.54      

Unscaled Zero Point Vibrational Energy (zpe) 1912.4 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 1736.5 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 HF/cc-pVDZ
ABC
4.28559 0.49553 0.44417

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.405
O2 0.000 1.031 -0.202
O3 0.000 -1.031 -0.202

Atom - Atom Distances (Å)
  O1 O2 O3
O11.19681.1968
O21.19682.0625
O31.19682.0625

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 119.007
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.303      
2 O -0.152      
3 O -0.152      


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 0.848 0.848
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.314 0.000 0.000
y 0.000 -17.618 0.000
z 0.000 0.000 -15.587
Traceless
 xyz
x 2.289 0.000 0.000
y 0.000 -2.668 0.000
z 0.000 0.000 0.379
Polar
3z2-r20.758
x2-y23.305
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.673 0.000 0.000
y 0.000 4.156 0.000
z 0.000 0.000 0.965


<r2> (average value of r2) Å2
<r2> 28.876
(<r2>)1/2 5.374