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Experimental data for CH2BrCH2Cl (1-bromo-2-chloroethane)

22 02 02 11 45
Other names
Ethylene chlorobromide; β-Chloroethyl bromide; 2-Bromoethyl chloride; 1,2-Chlorobromoethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 IBYHHJPAARCAIE-UHFFFAOYSA-N BrCCCl
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
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' 2960   webbook       CH2 s-stretch
2 A' 2960           CH2 s-stretch
3 A' 1446           CH2 sciss
4 A' 1444           CH2 sciss
5 A' 1284           CH2 wag
6 A' 1203           CH2 wag
7 A' 1052           CC stretch
8 A' 726           CCl stretch
9 A' 630           C-Br str
10 A' 251           CCCl bend
11 A' 202           CCBr bend
12 A" 3010           CH2 a-stretch
13 A" 3010           CH2 a-stretch
14 A" 1259           CH2 twist
15 A" 1111           CH2 twist
16 A" 961           CH2 rock
17 A" 763           CH2 rock
18 A" 123           torsion

vibrational zero-point energy: 12197.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2BrCH2Cl (1-bromo-2-chloroethane).
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 CH2BrCH2Cl (1-bromo-2-chloroethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1-bromo-2-chloroethane

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 CH2BrCH2Cl (1-bromo-2-chloroethane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
H-C 4
C-Cl 1
C-Br 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 Br3
C1 H5
C1 H6
C2 Cl4
C2 H7
C2 H8
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.570 0.050     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
1 2 1A C1          
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 CH2BrCH2Cl (1-bromo-2-chloroethane).
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
1 2 1A C1      

Calculated electric quadrupole moments for CH2BrCH2Cl (1-bromo-2-chloroethane).

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

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