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All results from a given calculation for O3 (Ozone)

using model chemistry: B97D3/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/aug-cc-pVQZ
 hartrees
Energy at 0K-225.421807
Energy at 298.15K-225.422787
HF Energy-225.421807
Nuclear repulsion energy69.015639
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 B97D3/aug-cc-pVQZ
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 1185 1185 0.03      
2 A1 720 720 4.39      
3 B2 1058 1058 206.47      

Unscaled Zero Point Vibrational Energy (zpe) 1481.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1481.4 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 B97D3/aug-cc-pVQZ
ABC
3.75517 0.44488 0.39775

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.433
O2 0.000 1.088 -0.216
O3 0.000 -1.088 -0.216

Atom - Atom Distances (Å)
  O1 O2 O3
O11.26711.2671
O21.26712.1767
O31.26712.1767

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.284      
2 O -0.142      
3 O -0.142      


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 0.619 0.619
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.589 0.000 0.000
y 0.000 -17.156 0.000
z 0.000 0.000 -16.000
Traceless
 xyz
x 1.989 0.000 0.000
y 0.000 -1.862 0.000
z 0.000 0.000 -0.127
Polar
3z2-r2-0.254
x2-y22.567
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.766 0.000 0.000
y 0.000 4.567 0.000
z 0.000 0.000 2.146


<r2> (average value of r2) Å2
<r2> 31.138
(<r2>)1/2 5.580