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: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-225.152516
Energy at 298.15K-225.153515
HF Energy-224.331047
Nuclear repulsion energy67.635950
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 MP4/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 1107 1073        
2 A1 696 675        
3 B2 1592 1543        

Unscaled Zero Point Vibrational Energy (zpe) 1697.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1645.4 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 MP4/cc-pVTZ
ABC
3.49810 0.43069 0.38348

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.448
O2 0.000 1.106 -0.224
O3 0.000 -1.106 -0.224

Atom - Atom Distances (Å)
  O1 O2 O3
O11.29441.2944
O21.29442.2123
O31.29442.2123

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability