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 CHBr2 (dibromomethyl radical)

22 02 02 11 45
Other names
methyl, dibromo-;
INChI INChIKey SMILES IUPAC name
InChI=1S/CHBr2/c2-1-3/h1H HFPGRVHMFSJMOL-UHFFFAOYSA-N Br[CH]Br
State Conformation
2A' 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
2 A' 633   webbook      
5 A" 1165          
6 A" 778          

Calculated vibrational frequencies for CHBr2 (dibromomethyl radical).
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 CHBr2 (dibromomethyl radical).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of dibromomethyl radical

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 CHBr2 (dibromomethyl radical).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C-Br 2

Connectivity
Atom 1 Atom 2
C1 H2
C1 Br3
C1 Br4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A'
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.