return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for HCNO (fulminic acid)

Other names
Hydrogen cyanide N-oxide;
INChI
InChI=1/CHNO/c1-2-3/h1H

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   240  
Energy 298.15K   226  
Atomization Enthalpy 298.15K  207 
Atomization Enthalpy 0K  207 
Entropy (298.15K) entropy  187 
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity  187 
Heat Capacity (Cp) Heat capacity  187 
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  214 
Point Group  216 
Vibrations Vibrational Frequencies vibrations x212x
Vibrational Intensities  209 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole x134x
Quadrupole quadrupole  134 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   5  
Conformations   1