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 HNC (hydrogen isocyanide)

Other names
Isocyanic acid;

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   283  
Energy 298.15K   217  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x208x
Entropy (298.15K) entropy x180x
Entropy at any temperature   180  
Integrated Heat Capacity integrated heat capacity x180x
Heat Capacity (Cp) Heat capacity x180x
Nuclear Repulsion Energy   241  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x224  
Internal Coordinates bond lengths bond angles x224x
Products of moments of inertia moments of inertia x240x
Rotational Constants rotational constants x242x
Point Group  244 
Vibrations Vibrational Frequencies vibrations x972x
Vibrational Intensities  253 
Zero-point energies x243x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole x225x
Quadrupole quadrupole  190 
Polarizability polarizability  108 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36