return to home page

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   158  
Energy 298.15K   135  
Atomization Enthalpy 298.15K x138x
Atomization Enthalpy 0K  140 
Entropy (298.15K) entropy  132 
Entropy at any temperature   132  
Integrated Heat Capacity integrated heat capacity  132 
Heat Capacity (Cp) Heat capacity  132 
Nuclear Repulsion Energy   158  
HOMO-LUMO Energies HOMO energies   152  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  148  
Internal Coordinates bond lengths bond angles  148 
Products of moments of inertia moments of inertia  147 
Rotational Constants rotational constants  152 
Point Group  154 
Vibrations Vibrational Frequencies vibrations x152x
Vibrational Intensities  151 
Zero-point energies  152 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole x137x
Quadrupole quadrupole  131 
Polarizability polarizability  117 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   2 x