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All results from a given calculation for O3 (Ozone)

using model chemistry: PBEPBE/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 PBEPBE/TZVP
 hartrees
Energy at 0K-225.310079
Energy at 298.15K-225.311046
HF Energy-225.310079
Nuclear repulsion energy68.377194
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 PBEPBE/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 1168 1155 0.43      
2 A1 706 698 8.41      
3 B2 1027 1016 195.50      

Unscaled Zero Point Vibrational Energy (zpe) 1450.6 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1434.4 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 PBEPBE/TZVP
ABC
3.67942 0.43688 0.39051

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.437
O2 0.000 1.098 -0.218
O3 0.000 -1.098 -0.218

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27901.2790
O21.27902.1965
O31.27902.1965

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.226      
2 O -0.113      
3 O -0.113      


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 0.606 0.606
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.564 0.000 0.000
y 0.000 -17.464 0.000
z 0.000 0.000 -16.154
Traceless
 xyz
x 2.244 0.000 0.000
y 0.000 -2.105 0.000
z 0.000 0.000 -0.140
Polar
3z2-r2-0.279
x2-y22.900
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.050 0.000 0.000
y 0.000 4.170 0.000
z 0.000 0.000 1.449


<r2> (average value of r2) Å2
<r2> 31.622
(<r2>)1/2 5.623