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Experimental data for C6H14 (Pentane, 2-methyl-)

22 02 02 11 45
Other names
2-Methylpentane; Isohexane; Methyl pentane; Pentane, 2-methyl-;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 AFABGHUZZDYHJO-UHFFFAOYSA-N CC(C)CCC 2-Methylpentane
State Conformation
1A C1
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 -174.60   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -135.30   kJ mol-1 TRC
Entropy (298.15K) entropy 380.98   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 26.32   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 142.20   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

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

Point Group C1


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 (Pentane, 2-methyl-).

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 H2
C1 H3
C1 H4
C1 C9
C5 H6
C5 H7
C5 H8
C5 C14
C9 H10
C9 H11
C9 C12
C12 H13
C12 C14
C12 H20
C14 H15
C14 C16
C16 H17
C16 H18
C16 H19
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A

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 1A C1 True           C1 3 5
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 (Pentane, 2-methyl-).
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 1A C1 True       C1 3 5

Calculated electric quadrupole moments for C6H14 (Pentane, 2-methyl-).
References
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squib reference DOI
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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