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: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2Br (bromomethyl radical) 2A' CS

1910171554
InChI=1S/CH2Br/c1-2/h1H2 INChIKey=AOJDZKCUAATBGE-UHFFFAOYSA-N

PBEPBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 1.4918 0.0000   -0.0000 -0.0001 1.4918
Br2 -0.0001 -0.3698 0.0000   -0.0000 -0.0001 -0.3698
H3 0.0019 1.9970 0.9693   0.9693 0.0018 1.9970
H4 0.0019 1.9970 -0.9693   -0.9693 0.0021 1.9970
Atom - Atom Distances (Å)
  C1 Br2 H3 H4
C1 1.8616 1.0930 1.0930
Br2 1.8616 2.5576 2.5576
H3 1.0930 2.5576 1.9385
H4 1.0930 2.5576 1.9385
Maximum atom distance is 2.5576Å between atoms Br2 and H3.
picture of bromomethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 H3 117.529 Br2 C1 H4 117.529
H3 C1 H4 124.941

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.