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

All data (experiment and calculated) in the CCCBDB for C6H10 (1-Hexyne)

Other names
1-Hexyne; Butylacetylene; Hex-1-yne; n-Butylacetylene;
INChI
InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3

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   187  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity x155x
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x154x
Quadrupole quadrupole  147 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1