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Experimental data for C6H14 (Hexane)

22 02 02 11 45
Other names
Esani; Gettysolve-B; Heksan; Hexane; Hexanen; Hexyl hydride; n-C6H14; n-Hexane; Skellysolve B;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 VLKZOEOYAKHREP-UHFFFAOYSA-N CCCCCC Hexane
State Conformation
1Ag C2H
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 -166.90   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -130.10   kJ mol-1 TRC
Entropy (298.15K) entropy 388.85   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 28.70   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 142.60   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Ag 2966   1974sve/kov      
2 Ag 2877   1974sve/kov      
3 Ag 2863   1974sve/kov      
4 Ag 2852   1974sve/kov      
5 Ag 1460   1974sve/kov      
6 Ag 1460   1974sve/kov      
7 Ag 1440   1974sve/kov      
8 Ag 1397   1974sve/kov      
9 Ag 1366   1974sve/kov      
10 Ag 1305   1974sve/kov      
11 Ag 1140   1974sve/kov      
12 Ag 1065   1974sve/kov      
13 Ag 1007   1974sve/kov      
14 Ag 901   1974sve/kov      
15 Ag 371   1974sve/kov      
16 Ag 305   1974sve/kov      
17 Au 2967   1974sve/kov      
18 Au 2936   1974sve/kov      
19 Au 2920   1974sve/kov      
20 Au 1460   1974sve/kov      
21 Au 1303   1974sve/kov      
22 Au 1222   1974sve/kov      
23 Au 1010   1974sve/kov      
24 Au 824   1974sve/kov      
25 Au 726   1974sve/kov      
26 Au 216   1974sve/kov      
27 Au 94   1974sve/kov      
28 Au 61   1974sve/kov      
29 Bg 2966   1974sve/kov      
30 Bg 2908   1974sve/kov      
31 Bg 2908   1974sve/kov      
32 Bg 1460   1974sve/kov      
33 Bg 1305   1974sve/kov      
34 Bg 1283   1974sve/kov      
35 Bg 1168   1974sve/kov      
36 Bg 894   1974sve/kov      
37 Bg 740   1974sve/kov      
38 Bg 208   1974sve/kov      
39 Bg 125   1974sve/kov      
40 Bu 2967   1974sve/kov      
41 Bu 2884   1974sve/kov      
42 Bu 2867   1974sve/kov      
43 Bu 2851   1974sve/kov      
44 Bu 1476   1974sve/kov      
45 Bu 1465   1974sve/kov      
46 Bu 1452   1974sve/kov      
47 Bu 1387   1974sve/kov      
48 Bu 1375   1974sve/kov      
49 Bu 1249   1974sve/kov      
50 Bu 1061   1974sve/kov      
51 Bu 1035   1974sve/kov      
52 Bu 888   1974sve/kov      
53 Bu 470   1974sve/kov      
54 Bu 139   1974sve/kov      

vibrational zero-point energy: 40022.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C6H14 (Hexane).
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 C6H14 (Hexane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Hexane

Point Group C2h


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
rCH 1.118   1 8 1976Hellwege(II/7)
rCC 1.533   1 6 1976Hellwege(II/7)
aCCC 111.9 1 6 3 1976Hellwege(II/7)
aHCC 109.5 1 6 13 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H14 (Hexane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 14
C-C 5

Connectivity
Atom 1 Atom 2
C1 C6
C1 H8
C1 H9
C1 H10
C2 C5
C2 H7
C2 H11
C2 H12
C3 C4
C3 C6
C3 H17
C3 H18
C4 C5
C4 H19
C4 H20
C5 H15
C5 H16
C6 H13
C6 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.130 0.100     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Ag C2h True           C2h 0 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C6H14 (Hexane).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Ag C2h True       C2h 0 3

Calculated electric quadrupole moments for C6H14 (Hexane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
11.630   1998Gus/Rui:163

Calculated electric dipole polarizability for C6H14 (Hexane).
References
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squib reference DOI
1974sve/kov L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974  
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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