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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for O3 (Ozone)

Other names
Ozon; Ozone; Triatomic oxygen; trioxidane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   320  
Energy 298.15K   282  
Atomization Enthalpy 298.15K x273x
Atomization Enthalpy 0K x275x
Entropy (298.15K) entropy x236x
Entropy at any temperature   236  
Integrated Heat Capacity integrated heat capacity x236x
Heat Capacity (Cp) Heat capacity x236x
Nuclear Repulsion Energy   287  
HOMO-LUMO Energies HOMO energies   253  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x239  
Internal Coordinates bond lengths bond angles x239x
Products of moments of inertia moments of inertia x249x
Rotational Constants rotational constants x254x
Point Group  255 
Vibrations Vibrational Frequencies vibrations x251x
Vibrational Intensities x220x
Zero-point energies x251x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole x173x
Quadrupole quadrupole x166x
Polarizability polarizability  148 
Other results Spin   10  
Number of basis functions   8  
Diagnostics   6  
Conformations   1