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

All data (experiment and calculated) in the CCCBDB for HCN (Hydrogen cyanide)

Other names
AC; Acide cyanhydrique; Acido cianidrico; Aero liquid hcn; Aero@ Liquid HCN; Blausaeure; Blausaeure (German); Blauwzuur; Carbon hydride nitride; Carbon hydride nitride (CHN); Cyaanwaterstof; Cyanwasserstoff; Cyclon; Cyclone B; Cyjanowodor; Evercyn; Fluohydric acid gas; Formic anammonide; Formonitrile; Hydrocyanic acid; Hydrofluoric acid gas; Hydrogen cyanide; NA 1051; Prussic Acid; Prussic acid, unstabilized; Rcra waste number P063; Zaclondiscoids; UN 1051; UN 1613; UN 1614;
INChI
InChI=1/CHN/c1-2/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   715  
Energy 298.15K   309  
Atomization Enthalpy 298.15K x288x
Atomization Enthalpy 0K x290x
Entropy (298.15K) entropy x259x
Entropy at any temperature   259  
Integrated Heat Capacity integrated heat capacity x259x
Heat Capacity (Cp) Heat capacity x259x
Nuclear Repulsion Energy   652  
HOMO-LUMO Energies HOMO energies   573  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x583  
Internal Coordinates bond lengths bond angles x583x
Products of moments of inertia moments of inertia x614x
Rotational Constants rotational constants x625x
Point Group  672 
Vibrations Vibrational Frequencies vibrations x625x
Vibrational Intensities x536x
Zero-point energies x625x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   384  
Dipole dipole x449x
Quadrupole quadrupole  403 
Polarizability polarizability  358 
Other results Spin   5  
Number of basis functions   35  
Diagnostics   6  
Conformations   1