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Experimental data for C4H8Cl2 (Butane, 1,2-dichloro-)

22 02 02 11 45
Other names
1,2-Dichlorobutane; Butane, 1,2-dichloro-;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 PQBOTZNYFQWRHU-UHFFFAOYSA-N CC[C@@H](Cl)CCl 1,2-Dichlorobutane
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 -191.21 1.66 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.66 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  
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 C4H8Cl2 (Butane, 1,2-dichloro-).
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 C4H8Cl2 (Butane, 1,2-dichloro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Butane, 1,2-dichloro-

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 C4H8Cl2 (Butane, 1,2-dichloro-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 3
C-Cl 2

Connectivity
Atom 1 Atom 2
H1 C8
H2 C4
H3 C4
C4 C7
C4 Cl14
H5 C7
Cl6 C7
C7 C8
C8 C12
C8 H13
H9 C12
H10 C12
H11 C12
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A
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 C4H8Cl2 (Butane, 1,2-dichloro-).
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 C4H8Cl2 (Butane, 1,2-dichloro-).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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