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 HCNO (fulminic acid)

Other names
Hydrogen cyanide N-oxide;

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   861  
Energy 298.15K   51  
Atomization Enthalpy 298.15K  32 
Atomization Enthalpy 0K  32 
Entropy (298.15K) entropy  4 
Entropy at any temperature   4  
Integrated Heat Capacity integrated heat capacity  4 
Heat Capacity (Cp) Heat capacity  4 
Nuclear Repulsion Energy   840  
HOMO-LUMO Energies HOMO energies   730  
Barriers to Internal Rotation internal rotation  779 
Geometries Cartesians  820  
Internal Coordinates bond lengths bond angles x820x
Products of moments of inertia moments of inertia  808 
Rotational Constants rotational constants  827 
Point Group  845 
Vibrations Vibrational Frequencies vibrations x5407x
Vibrational Intensities  944 
Zero-point energies  827 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   486  
Dipole dipole x621x
Quadrupole quadrupole  540 
Polarizability polarizability  558 
Other results Spin   0  
Number of basis functions   58  
Conformations   2 x
2015 06 10 17:36