National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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   338  
Energy 298.15K   266  
Atomization Enthalpy 298.15K x258x
Atomization Enthalpy 0K x259x
Entropy (298.15K) entropy x220x
Entropy at any temperature   220  
Integrated Heat Capacity integrated heat capacity x220x
Heat Capacity (Cp) Heat capacity x220x
Nuclear Repulsion Energy   302  
HOMO-LUMO Energies HOMO energies   272  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x256  
Internal Coordinates bond lengths bond angles x256x
Products of moments of inertia moments of inertia x267x
Rotational Constants rotational constants x271x
Point Group  272 
Vibrations Vibrational Frequencies vibrations x804x
Vibrational Intensities x258x
Zero-point energies x268x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole x202x
Quadrupole quadrupole x185x
Polarizability polarizability  165 
Other results Spin   10  
Number of basis functions   14  
Conformations   1  
2015 06 10 17:36