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All results from a given calculation for O3 (Ozone)

using model chemistry: LSDA/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-224.343761
Energy at 298.15K-224.344769
HF Energy-224.343761
Nuclear repulsion energy69.554498
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 LSDA/cc-pVDZ
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 1256 1242 0.78      
2 A1 743 735 9.56      
3 B2 1159 1147 159.93      

Unscaled Zero Point Vibrational Energy (zpe) 1578.9 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 1561.6 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 LSDA/cc-pVDZ
ABC
3.77720 0.45297 0.40447

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.418
O2 0.000 1.071 -0.209
O3 0.000 -1.071 -0.209

Atom - Atom Distances (Å)
  O1 O2 O3
O11.24091.2409
O21.24092.1417
O31.24092.1417

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 119.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.187      
2 O -0.093      
3 O -0.093      


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 0.568 0.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.158 0.000 0.000
y 0.000 -16.956 0.000
z 0.000 0.000 -15.599
Traceless
 xyz
x 2.120 0.000 0.000
y 0.000 -2.077 0.000
z 0.000 0.000 -0.043
Polar
3z2-r2-0.085
x2-y22.798
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.726 0.000 0.000
y 0.000 3.458 0.000
z 0.000 0.000 1.030


<r2> (average value of r2) Å2
<r2> 30.571
(<r2>)1/2 5.529