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All results from a given calculation for O3 (Ozone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-225.317201
Energy at 298.15K-225.318177
HF Energy-225.317201
Nuclear repulsion energy68.623388
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 PBEPBEultrafine/aug-cc-pVTZ
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 1181 1168 0.02      
2 A1 710 702 4.13      
3 B2 1055 1044 206.50      

Unscaled Zero Point Vibrational Energy (zpe) 1473.1 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1456.6 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
3.69324 0.44042 0.39350

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.436
O2 0.000 1.094 -0.218
O3 0.000 -1.094 -0.218

Atom - Atom Distances (Å)
  O1 O2 O3
O11.27461.2746
O21.27462.1877
O31.27462.1877

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.336      
2 O -0.168      
3 O -0.168      


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 0.622 0.622
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.792 0.000 0.000
y 0.000 -17.311 0.000
z 0.000 0.000 -16.202
Traceless
 xyz
x 1.964 0.000 0.000
y 0.000 -1.814 0.000
z 0.000 0.000 -0.150
Polar
3z2-r2-0.300
x2-y22.518
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.762 0.000 0.000
y 0.000 4.618 0.000
z 0.000 0.000 2.160


<r2> (average value of r2) Å2
<r2> 31.484
(<r2>)1/2 5.611