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

All data (experiment and calculated) in the CCCBDB for C6H4 ((E)-Hexa-1,5-diyne-3-ene)

Other names
(E)-HC#CCH=CHC#CH; (E)-Hexa-1,5-diyne-3-ene; 3-Hexene-1,5-diyne, (E)-; (E)-hexa-3-en-1,5-diyne;
INChI
InChI=1/C6H4/c1-3-5-6-4-2/h1-2,5-6H/b6-5+

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   194  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity  156 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  180 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  154 
Quadrupole quadrupole  149 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1