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II.A.1. (XV.A.)

Listing of experimental data 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
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 122.30 1.21 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.21 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 125.95   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for C6H10 (1-Hexyne).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C6H10 (1-Hexyne).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of 1-Hexyne

Point Group Cs

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H10 (1-Hexyne).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 4
C#C 1

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 H4
C1 C5
C5 H6
C5 H7
C5 C8
C8 H9
C8 H10
C8 C11
C11 H12
C11 H13
C11 C16
C14 H15
C14 C16

Electronic energy levels (cm-1)
EnergyDegeneracysquib
0 1  

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. Electron Affinity E.A. unc. reference
10.030 0.050         webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for C6H10 (1-Hexyne).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C6H10 (1-Hexyne).
References
squib reference
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

Got a better number? Please email us at cccbdb@nist.gov

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