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All results from a given calculation for O3 (Ozone)

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-225.440123
Energy at 298.15K-225.441159
HF Energy-225.440123
Nuclear repulsion energy70.534748
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 mPW1PW91/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 1313 1258 0.02      
2 A1 774 741 5.79      
3 B2 1282 1229 259.90      

Unscaled Zero Point Vibrational Energy (zpe) 1684.8 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 1614.2 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 mPW1PW91/aug-cc-pVTZ
ABC
3.91995 0.46475 0.41549

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.423
O2 0.000 1.065 -0.212
O3 0.000 -1.065 -0.212

Atom - Atom Distances (Å)
  O1 O2 O3
O11.23981.2398
O21.23982.1297
O31.23982.1297

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.368      
2 O -0.184      
3 O -0.184      


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 0.678 0.678
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.604 0.000 0.000
y 0.000 -17.235 0.000
z 0.000 0.000 -15.939
Traceless
 xyz
x 1.983 0.000 0.000
y 0.000 -1.964 0.000
z 0.000 0.000 -0.020
Polar
3z2-r2-0.039
x2-y22.631
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.673 0.000 0.000
y 0.000 4.444 0.000
z 0.000 0.000 1.983


<r2> (average value of r2) Å2
<r2> 30.240
(<r2>)1/2 5.499