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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   238  
Energy 298.15K   222  
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   229  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  214  
Internal Coordinates bond lengths bond angles  214 
Products of moments of inertia moments of inertia  224 
Rotational Constants rotational constants  229 
Point Group  230 
Vibrations Vibrational Frequencies vibrations x230x
Vibrational Intensities  213 
Zero-point energies x230x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  133 
Quadrupole quadrupole  133 
Polarizability polarizability  133 
Other results Spin   204  
Number of basis functions   34  
Diagnostics   1  
Conformations   1