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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   179  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity  156 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  142 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  160 
Vibrational Intensities  159 
Zero-point energies  160 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  145 
Quadrupole quadrupole  142 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   3  
Conformations   1