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All results from a given calculation for O3 (Ozone)

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-223.944823
Energy at 298.15K-223.945689
HF Energy-223.746119
Nuclear repulsion energy62.226478
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 B2PLYP=FULL/3-21G
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 960 913 0.11      
2 A1 536 511 5.03      
3 B2 1267 1206 38.76      

Unscaled Zero Point Vibrational Energy (zpe) 1381.3 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1315.0 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 B2PLYP=FULL/3-21G
ABC
2.79167 0.37042 0.32703

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.433
O2 0.000 1.133 -0.217
O3 0.000 -1.133 -0.217

Atom - Atom Distances (Å)
  O1 O2 O3
O11.30601.3060
O21.30602.2658
O31.30602.2658

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 120.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability