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

All data (experiment and calculated) in the CCCBDB for C2H+ (Ethynyl 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   486  
Energy 298.15K   20  
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   481  
HOMO-LUMO Energies HOMO energies   480  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  480  
Internal Coordinates bond lengths bond angles  480 
Products of moments of inertia moments of inertia  459 
Rotational Constants rotational constants  474 
Point Group  484 
Vibrations Vibrational Frequencies vibrations  504 
Vibrational Intensities  479 
Zero-point energies  504 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   242  
Electrostatics Atom charges   267  
Dipole dipole  286 
Quadrupole quadrupole  281 
Polarizability polarizability  281 
Other results Spin   233  
Number of basis functions   5  
Diagnostics   0  
Conformations   2 x