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 ClONO2 (Chlorine nitrate)


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   261  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   259  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  325 
Geometries Cartesians  257  
Internal Coordinates bond lengths bond angles  257 
Products of moments of inertia moments of inertia x247x
Rotational Constants rotational constants x253x
Point Group  261 
Vibrations Vibrational Frequencies vibrations x2259x
Vibrational Intensities  245 
Zero-point energies x251x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   162  
Dipole dipole x167x
Quadrupole quadrupole  162 
Polarizability polarizability  165 
Other results Spin   0  
Number of basis functions   25  
Conformations   1  
2015 06 10 17:36