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

All data (experiment and calculated) in the CCCBDB for C6H6 (Hexa-1,5-diene-3-yne)

INChI
InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2

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