return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

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 An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.