return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H10 (3-Hexyne)

Other names
3-Hexyne; Diethylacetylene; Hex-3-yne;
INChI
InChI=1/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3

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   170  
Energy 298.15K   146  
Atomization Enthalpy 298.15K x142x
Atomization Enthalpy 0K  148 
Entropy (298.15K) entropy  139 
Entropy at any temperature   139  
Integrated Heat Capacity integrated heat capacity  139 
Heat Capacity (Cp) Heat capacity x139x
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  1 
Geometries Cartesians  147  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x158x
Rotational Constants rotational constants x163x
Point Group  165 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  160 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  142 
Quadrupole quadrupole  135 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1