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

All data (experiment and calculated) in the CCCBDB for C2H3 (vinyl)

Other names
Vinyl; Vinyl radical;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   318  
Energy 298.15K   269  
Atomization Enthalpy 298.15K x261x
Atomization Enthalpy 0K  268 
Entropy (298.15K) entropy x225x
Entropy at any temperature   225  
Integrated Heat Capacity integrated heat capacity x225x
Heat Capacity (Cp) Heat capacity  225 
Nuclear Repulsion Energy   266  
HOMO-LUMO Energies HOMO energies   259  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x242x
Rotational Constants rotational constants x247x
Point Group  250 
Vibrations Vibrational Frequencies vibrations x245x
Vibrational Intensities  221 
Zero-point energies  245 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   194  
Dipole dipole  183 
Quadrupole quadrupole  178 
Polarizability polarizability  155 
Other results Spin   203  
Number of basis functions   7  
Diagnostics   6  
Conformations   1