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Experimental data for C6H14 (Butane, 2,3-dimethyl-)

22 02 02 11 45
Other names
2,3-Dimethylbutane; Biisopropyl; Butane, 2,3-dimethyl-; Diisopropyl;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 ZFFMLCVRJBZUDZ-UHFFFAOYSA-N CC(C)C(C)C 2,3-Dimethylbutane
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 -177.80 1.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.00 kJ mol-1 webbook
Entropy (298.15K) entropy 365.93   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 24.48   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 139.40 0.70 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 A 2960   1974sve/kov      
2 A 2960   1974sve/kov      
3 A 2936   1974sve/kov      
4 A 2936   1974sve/kov      
5 A 2903   1974sve/kov      
6 A 2872   1974sve/kov      
7 A 2858   1974sve/kov      
8 A 1467   1974sve/kov      
9 A 1467   1974sve/kov      
10 A 1445   1974sve/kov      
11 A 1445   1974sve/kov      
12 A 1376   1974sve/kov      
13 A 1376   1974sve/kov      
14 A 1344   1974sve/kov      
15 A 1297   1974sve/kov      
16 A 1196   1974sve/kov      
17 A 1163   1974sve/kov      
18 A 1034   1974sve/kov      
19 A 957   1974sve/kov      
20 A 940   1974sve/kov      
21 A 932   1974sve/kov      
22 A 728   1974sve/kov      
23 A 477   1974sve/kov      
24 A 379   1974sve/kov      
25 A 267   1974sve/kov      
29 B 2977   1974sve/kov      
30 B 2977   1974sve/kov      
31 B 2977   1974sve/kov      
32 B 2977   1974sve/kov      
33 B 2903   1974sve/kov      
34 B 2872   1974sve/kov      
35 B 2872   1974sve/kov      
36 B 1467   1974sve/kov      
37 B 1467   1974sve/kov      
38 B 1445   1974sve/kov      
39 B 1445   1974sve/kov      
40 B 1376   1974sve/kov      
41 B 1376   1974sve/kov      
42 B 1376   1974sve/kov      
43 B 1326   1974sve/kov      
44 B 1153   1974sve/kov      
45 B 1129   1974sve/kov      
46 B 1038   1974sve/kov      
47 B 976   1974sve/kov      
48 B 910   1974sve/kov      
49 B 870   1974sve/kov      
50 B 542   1974sve/kov      
51 B 346   1974sve/kov      
52 B 194   1974sve/kov      

Calculated vibrational frequencies for C6H14 (Butane, 2,3-dimethyl-).
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 (Butane, 2,3-dimethyl-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Butane, 2,3-dimethyl-

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H14 (Butane, 2,3-dimethyl-).

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 C2
C1 H3
C1 C5
C1 C6
C2 H4
C2 C7
C2 C8
C5 H9
C5 H13
C5 H14
C6 H10
C6 H15
C6 H16
C7 H11
C7 H17
C7 H18
C8 H12
C8 H19
C8 H20
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
10.040       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 (Butane, 2,3-dimethyl-).
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 (Butane, 2,3-dimethyl-).
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  
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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