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 OClO (Chlorine dioxide)

Other names
Alcide; Anthium dioxcide; Chlorine dioxide; Chlorine oxide; Chlorine oxide (ClO2); Chlorine peroxide; Chlorine(IV) oxide; Chloroperoxyl; Chloryl radical; Doxcide 50;

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   298  
Energy 298.15K   40  
Atomization Enthalpy 298.15K x28x
Atomization Enthalpy 0K x33x
Entropy (298.15K) entropy x23x
Entropy at any temperature   23  
Integrated Heat Capacity integrated heat capacity x23x
Heat Capacity (Cp) Heat capacity x23x
Nuclear Repulsion Energy   269  
HOMO-LUMO Energies HOMO energies   239  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x243  
Internal Coordinates bond lengths bond angles x243x
Products of moments of inertia moments of inertia x236x
Rotational Constants rotational constants x245x
Point Group  274 
Vibrations Vibrational Frequencies vibrations x724x
Vibrational Intensities  419 
Zero-point energies x241x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole x193x
Quadrupole quadrupole  201 
Polarizability polarizability  190 
Other results Spin   268  
Number of basis functions   40  
Conformations   1  
2015 06 10 17:36