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Experimental data for C5H12 (Propane, 2,2-dimethyl-)

22 02 02 11 45
Other names
2,2-Dimethylpropane; 1,1,1-Trimethylethane; Neo-C5H12; Neopentane; Propane, 2,2-dimethyl-; tert-Pentane; Tetramethylcarbon; Tetramethylmethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3 CRSOQBOWXPBRES-UHFFFAOYSA-N CC(C)(C)C Neopentane
State Conformation
1A1 TD
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 -167.90   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -135.00   kJ mol-1 TRC
Entropy (298.15K) entropy 306.00   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 23.18   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 120.82   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 2909   1974sve/kov      
2 A1 1381   1974sve/kov      
3 A1 733   1974sve/kov      
4 A2 198   1974sve/kov      
5 E 2955   1974sve/kov      
6 E 1451   1974sve/kov      
7 E 999   1974sve/kov      
8 E 335   1974sve/kov      
9 T1 2975   1974sve/kov      
10 T1 1461   1974sve/kov      
11 T1 932   1974sve/kov      
12 T1 203   1974sve/kov      
13 T2 2959   1974sve/kov      
14 T2 2876   1974sve/kov      
15 T2 1475   1974sve/kov      
16 T2 1372   1974sve/kov      
17 T2 1256   1974sve/kov      
18 T2 925   1974sve/kov      
19 T2 418   1974sve/kov      

vibrational zero-point energy: 33628.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H12 (Propane, 2,2-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 C5H12 (Propane, 2,2-dimethyl-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Propane, 2,2-dimethyl-

Point Group Td


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
rCC 1.537 0.003 1 2 1987Kuchitsu(II/15)
rCH 1.114 0.008 2 6 1987Kuchitsu(II/15)
aHCC 112.2 2.8 1 2 7 1987Kuchitsu(II/15)
aHCH 106.6 16 5 17 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H12 (Propane, 2,2-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 12
C-C 4

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 C4
C1 C5
C2 H6
C2 H7
C2 H8
C3 H9
C3 H10
C3 H11
C4 H12
C4 H13
C4 H14
C5 H15
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 Comment
10.300 0.080     webbook upper limit for IE 10.9
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 Td True       0.000 NSRDS-NBS10 DT Td 0 0
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 (Propane, 2,2-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 1A1 Td True       Td 0 0

Calculated electric quadrupole moments for C5H12 (Propane, 2,2-dimethyl-).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
10.240   1998Gus/Rui:163

Calculated electric dipole polarizability for C5H12 (Propane, 2,2-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  
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  
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
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
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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