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

All data (experiment and calculated) in the CCCBDB for C6H10 (2-Hexyne)

Other names
1-Methyl-2-propylacetylene; 2-Hexyne; Hex-2-yne; Methyl(propyl)acetylene;
INChI
InChI=1/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3

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   175  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  149 
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  148 
Heat Capacity (Cp) Heat capacity x148x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   158  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  139  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  165 
Vibrations Vibrational Frequencies vibrations x160x
Vibrational Intensities  159 
Zero-point energies  160 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  142 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1