return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for O3 (Ozone)

using model chemistry: mPW1PW91/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 mPW1PW91/TZVP
 hartrees
Energy at 0K-225.431868
Energy at 298.15K-225.432900
HF Energy-225.431868
Nuclear repulsion energy70.321265
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/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 1302 1242 0.25      
2 A1 771 735 11.05      
3 B2 1265 1207 252.95      

Unscaled Zero Point Vibrational Energy (zpe) 1669.0 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 1592.2 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/TZVP
ABC
3.90603 0.46164 0.41285

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.424
O2 0.000 1.068 -0.212
O3 0.000 -1.068 -0.212

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24351.2435
O21.24352.1368
O31.24352.1368

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 118.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.277      
2 O -0.139      
3 O -0.139      


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 0.691 0.691
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.408 0.000 0.000
y 0.000 -17.493 0.000
z 0.000 0.000 -15.946
Traceless
 xyz
x 2.311 0.000 0.000
y 0.000 -2.316 0.000
z 0.000 0.000 0.005
Polar
3z2-r20.009
x2-y23.085
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.021 0.000 0.000
y 0.000 4.106 0.000
z 0.000 0.000 1.360


<r2> (average value of r2) Å2
<r2> 30.384
(<r2>)1/2 5.512