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Experimental data for C5H10 (2-Butene, 2-methyl-)

22 02 02 11 45
Other names
α,η-amylene; β-Isoamylene; 1,1,2-Trimethylethylene; 2-Methyl-2-butene; 2-Methylbut-2-ene; 2-Butene, 2-methyl-; 3-Methyl-2-butene; Amylene; Ethylene, trimethyl-; Isopentene; Methyl butene; n-Amylene; Trimethylethylene; alpha,eta-amylene; beta-Isoamylene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 BKOOMYPCSUNDGP-UHFFFAOYSA-N CC(C)=CC 2-Methylbut-2-ene
State Conformation
1A' CS
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 -40.80   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -13.40   kJ mol-1 TRC
Entropy (298.15K) entropy 338.70   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 20.22   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 105.02   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' 3024   1974sve/kov      
2 A' 2972   1974sve/kov      
3 A' 2972   1974sve/kov      
4 A' 2972   1974sve/kov      
5 A' 2931   1974sve/kov      
6 A' 2908   1974sve/kov      
7 A' 2908   1974sve/kov      
8 A' 1681   1974sve/kov      
9 A' 1471   1974sve/kov      
10 A' 1453   1974sve/kov      
11 A' 1453   1974sve/kov      
25 A" 2972   1974sve/kov      
26 A" 2972   1974sve/kov      
27 A" 2972   1974sve/kov      
28 A" 1471   1974sve/kov      
29 A" 1471   1974sve/kov      
30 A" 1453   1974sve/kov      

Calculated vibrational frequencies for C5H10 (2-Butene, 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 C5H10 (2-Butene, 2-methyl-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2-Butene, 2-methyl-

Point Group Cs


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 C5H10 (2-Butene, 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 10
C-C 3
C=C 1

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 H4
C1 C11
C5 H6
C5 H7
C5 H8
C5 C9
C9 H10
C9 C11
C11 C12
C12 H13
C12 H14
C12 H15
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
8.690 0.010     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' Cs True           Cs 2 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 C5H10 (2-Butene, 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' Cs True       Cs 2 3

Calculated electric quadrupole moments for C5H10 (2-Butene, 2-methyl-).
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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