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All results from a given calculation for O3 (Ozone)

using model chemistry: MP2=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pCVDZ
 hartrees
Energy at 0K-225.019858
Energy at 298.15K-225.020889
Nuclear repulsion energy68.014909
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 MP2=FULL/cc-pCVDZ
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 1161 1108 0.72      
2 A1 741 707 9.40      
3 B2 2286 2183 1238.54      

Unscaled Zero Point Vibrational Energy (zpe) 2093.8 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1999.0 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 MP2=FULL/cc-pCVDZ
ABC
3.45140 0.43838 0.38897

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.451
O2 0.000 1.096 -0.226
O3 0.000 -1.096 -0.226

Atom - Atom Distances (Å)
  O1 O2 O3
O11.28851.2885
O21.28852.1928
O31.28852.1928

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability