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Experimental data for CH3CHClCH2CH3 (Butane, 2-chloro-)

22 02 02 11 45
Other names
1-Methylpropyl chloride; 2-Chlorobutane; Butane, 2-chloro-; sec-Butyl Chloride; sec-C4H9Cl;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 BSPCSKHALVHRSR-UHFFFAOYSA-N C[C@H](Cl)CC 2-Chlorobutane
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 -166.66 0.99 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.99 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 110.22   J K-1 mol-1 TRC
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 CH3CHClCH2CH3 (Butane, 2-chloro-).
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 CH3CHClCH2CH3 (Butane, 2-chloro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Butane, 2-chloro-

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
rCH 1.110   1 2 1976Hellwege(II/7) average
rCC 1.534   1 5 1976Hellwege(II/7) average
rCCl 1.781   5 7 1976Hellwege(II/7)
aCCC 111.4 1 5 8 1976Hellwege(II/7) average
aCCCl 112.4 1 5 7 1976Hellwege(II/7) average
aHCC 110.6 2 1 5 1976Hellwege(II/7) average

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CH3CHClCH2CH3 (Butane, 2-chloro-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 9
C-C 3
C-Cl 1

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 H4
C1 C5
C5 H6
C5 Cl7
C5 C8
C8 H9
C8 H10
C8 C11
C11 H12
C11 H13
C11 H14
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
10.570 0.060 10.720   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       2.040 NSRDS-NBS10 DT 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 CH3CHClCH2CH3 (Butane, 2-chloro-).
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 CH3CHClCH2CH3 (Butane, 2-chloro-).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
12.499   1998Gus/Rui:163

Calculated electric dipole polarizability for CH3CHClCH2CH3 (Butane, 2-chloro-).
References
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squib reference DOI
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
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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