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

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


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   247  
Energy 298.15K   204  
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   243  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  222  
Internal Coordinates bond lengths bond angles  222 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  227 
Point Group  244 
Vibrations Vibrational Frequencies vibrations x228x
Vibrational Intensities  210 
Zero-point energies x228x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   120  
Dipole dipole  132 
Quadrupole quadrupole  130 
Polarizability polarizability  132 
Other results Spin   236  
Number of basis functions   35  
Diagnostics   1  
Conformations   1