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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   173  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity x155x
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  142 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  146 
Quadrupole quadrupole  141 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1