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

All data (experiment and calculated) in the CCCBDB for C2H2+ (acetylene cation)

INChI
InChI=1S/C2H2/c1-2/h1-2H/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   248  
Energy 298.15K   223  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  201 
Entropy at any temperature   201  
Integrated Heat Capacity integrated heat capacity  201 
Heat Capacity (Cp) Heat capacity  201 
Nuclear Repulsion Energy   239  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  224  
Internal Coordinates bond lengths bond angles  224 
Products of moments of inertia moments of inertia  232 
Rotational Constants rotational constants  238 
Point Group  240 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  223 
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   126  
Dipole dipole  138 
Quadrupole quadrupole  136 
Polarizability polarizability  139 
Other results Spin   216  
Number of basis functions   9  
Diagnostics   1  
Conformations   1