return to home page

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

All data (experiment and calculated) in the CCCBDB for HCCCN+ (Cyanoacetylene 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   256  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   254  
HOMO-LUMO Energies HOMO energies   49  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  252  
Internal Coordinates bond lengths bond angles  252 
Products of moments of inertia moments of inertia  241 
Rotational Constants rotational constants  249 
Point Group  255 
Vibrations Vibrational Frequencies vibrations  261 
Vibrational Intensities  252 
Zero-point energies  261 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  154 
Quadrupole quadrupole  152 
Polarizability polarizability  140 
Other results Spin   243  
Number of basis functions   5  
Diagnostics   0  
Conformations   2 x