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

All data (experiment and calculated) in the CCCBDB for C6H6 (2,4-Hexadiyne)

Other names
2,4-Hexadiyne; Dimethylbutadiyne; Dimethyldiacetylene; Hexa-2,4-diyne;
INChI
InChI=1/C6H6/c1-3-5-6-4-2/h1-2H3

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   144  
Energy 298.15K   134  
Atomization Enthalpy 298.15K x138x
Atomization Enthalpy 0K  140 
Entropy (298.15K) entropy  133 
Entropy at any temperature   133  
Integrated Heat Capacity integrated heat capacity  132 
Heat Capacity (Cp) Heat capacity  132 
Nuclear Repulsion Energy   144  
HOMO-LUMO Energies HOMO energies   138  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  134  
Internal Coordinates bond lengths bond angles  134 
Products of moments of inertia moments of inertia  135 
Rotational Constants rotational constants  139 
Point Group  140 
Vibrations Vibrational Frequencies vibrations x140x
Vibrational Intensities  139 
Zero-point energies  140 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   129  
Dipole dipole x129x
Quadrupole quadrupole  125 
Polarizability polarizability  108 
Other results Spin   0  
Number of basis functions   21  
Diagnostics   3  
Conformations   2 x