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

All data (experiment and calculated) in the CCCBDB for C6H4 (Benzyne)

Other names
1,3-Cyclohexadien-5-yne; cyclohexa-1,3-dien-5-yne; o-Benzyne; 1,2-Dehydrobenzene;
INChI
InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   214  
Energy 298.15K   11  
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   211  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  210  
Internal Coordinates bond lengths bond angles  210 
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants  205 
Point Group  212 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  211 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   134  
Dipole dipole  133 
Quadrupole quadrupole  131 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1