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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   192  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  148 
Entropy at any temperature   148  
Integrated Heat Capacity integrated heat capacity  148 
Heat Capacity (Cp) Heat capacity x148x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  180 
Point Group  182 
Vibrations Vibrational Frequencies vibrations x175x
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  151 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1