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

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

Other names
(Z)-HC#CCH=CHC#CH; (Z)-Hexa-1,5-diyne-3-ene; 3-Hexene-1,5-diyne, (Z)-; (Z)-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   200  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  172 
Entropy (298.15K) entropy  161 
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity  161 
Heat Capacity (Cp) Heat capacity  161 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles  158 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1