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 ClO3- (chlorate anion)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   215  
Energy 298.15K   174  
Atomization Enthalpy 298.15K  141 
Atomization Enthalpy 0K  141 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity  168 
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   206  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  207  
Internal Coordinates bond lengths bond angles  207 
Products of moments of inertia moments of inertia  201 
Rotational Constants rotational constants  207 
Point Group  208 
Vibrations Vibrational Frequencies vibrations  1248 
Vibrational Intensities  204 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   108  
Dipole dipole  130 
Quadrupole quadrupole  127 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36