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Experimental data for C5H12 (Pentane)

22 02 02 11 45
Other names
n-C5H12; n-Pentane; Pentan; Pentane; Pentanen; Pentani; Skellysolve A;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 OFBQJSOFQDEBGM-UHFFFAOYSA-N CCCCC Pentane
State Conformation
1A1 C2V
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 -146.80   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -114.90   kJ mol-1 TRC
Entropy (298.15K) entropy 349.56   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 24.18   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 120.07   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 A1 2973   1974sve/kov      
2 A1 2892   1974sve/kov      
3 A1 2866   1974sve/kov      
4 A1 2866   1974sve/kov      
5 A1 1480   1974sve/kov      
6 A1 1463   1974sve/kov      
7 A1 1450   1974sve/kov      
8 A1 1379   1974sve/kov      
9 A1 1346   1974sve/kov      
10 A1 1144   1974sve/kov      
11 A1 1036   1974sve/kov      
12 A1 867   1974sve/kov      
13 A1 401   1974sve/kov      
14 A1 179   1974sve/kov      
15 A2 2967   1974sve/kov      
16 A2 2908   1974sve/kov      
17 A2 1462   1974sve/kov      
18 A2 1346   1974sve/kov      
19 A2 1269   1974sve/kov      
20 A2 993   1974sve/kov      
21 A2 766   1974sve/kov      
22 A2 210   1974sve/kov      
23 A2 131   1974sve/kov      
24 B1 2965   1974sve/kov      
25 B1 2930   1974sve/kov      
26 B1 2930   1974sve/kov      
27 B1 1469   1974sve/kov      
28 B1 1303   1974sve/kov      
29 B1 1170   1974sve/kov      
30 B1 858   1974sve/kov      
31 B1 727   1974sve/kov      
32 B1 215   1974sve/kov      
33 B1 88   1974sve/kov      
34 B2 2965   1974sve/kov      
35 B2 2879   1974sve/kov      
36 B2 2866   1974sve/kov      
37 B2 1476   1974sve/kov      
38 B2 1456   1974sve/kov      
39 B2 1389   1974sve/kov      
40 B2 1379   1974sve/kov      
41 B2 1269   1974sve/kov      
42 B2 1073   1974sve/kov      
43 B2 1024   1974sve/kov      
44 B2 910   1974sve/kov      
45 B2 406   1974sve/kov      

vibrational zero-point energy: 34070.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H12 (Pentane).
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 C5H12 (Pentane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Pentane

Point Group C2v


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 6 1976Hellwege(II/7)
rCC 1.531   1 2 1976Hellwege(II/7)
aCCC 112.9 1 2 4 1976Hellwege(II/7)
aHCC 110.4 2 4 12 1976Hellwege(II/7)
d 61 3 1 2 4 1976Hellwege(II/7) dihedral

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H12 (Pentane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 12
C-C 4

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 H6
C1 H7
C2 C4
C2 H8
C2 H9
C3 C5
C3 H10
C3 H11
C4 H12
C4 H14
C4 H15
C5 H13
C5 H16
C5 H17
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.280 0.100 10.900 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 1A1 C2v True           C2v 1 2
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 C5H12 (Pentane).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C5H12 (Pentane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
9.879   1998Gus/Rui:163

Calculated electric dipole polarizability for C5H12 (Pentane).
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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