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All results from a given calculation for O3 (Ozone)

using model chemistry: MP4=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 MP4=FULL/3-21G
 hartrees
Energy at 0K-223.489580
Energy at 298.15K-223.490512
HF Energy-222.972269
Nuclear repulsion energy62.311519
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=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 1096 1073        
2 A1 572 560        
3 B2 2308 2259        

Unscaled Zero Point Vibrational Energy (zpe) 1988.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1946.0 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 MP4=FULL/3-21G
ABC
2.75370 0.37315 0.32862

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.505
O2 0.000 1.188 -0.253
O3 0.000 -1.188 -0.253

Atom - Atom Distances (Å)
  O1 O2 O3
O11.40941.4094
O21.40942.3767
O31.40942.3767

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 114.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability