return to home page

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

All data (experiment and calculated) in the CCCBDB for HCN+ (hydrogen cyanide cation)

INChI
InChI=1S/CHN/c1-2/h1H/q+1

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   237  
Energy 298.15K   203  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  188 
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity  188 
Heat Capacity (Cp) Heat capacity  188 
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  212  
Internal Coordinates bond lengths bond angles  212 
Products of moments of inertia moments of inertia  211 
Rotational Constants rotational constants  218 
Point Group  234 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  200 
Zero-point energies x218x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   122  
Dipole dipole  127 
Quadrupole quadrupole  127 
Polarizability polarizability  126 
Other results Spin   224  
Number of basis functions   33  
Diagnostics   1  
Conformations   1