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

All data (experiment and calculated) in the CCCBDB for C2H3+ (vinyl 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   459  
Energy 298.15K   19  
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   453  
HOMO-LUMO Energies HOMO energies   453  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  453  
Internal Coordinates bond lengths bond angles  453 
Products of moments of inertia moments of inertia  439 
Rotational Constants rotational constants  453 
Point Group  455 
Vibrations Vibrational Frequencies vibrations  477 
Vibrational Intensities  431 
Zero-point energies  477 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   243  
Dipole dipole  260 
Quadrupole quadrupole  255 
Polarizability polarizability  246 
Other results Spin   9  
Number of basis functions   7  
Diagnostics   1  
Conformations   2 x