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 CH2Br2 (dibromomethane) 1A1 C2V

1910171554
InChI=1S/CH2Br2/c2-1-3/h1H2 INChIKey=FJBFPHVGVWTDIP-UHFFFAOYSA-N

PBEPBE/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9304   0.9304 0.0000 0.0000
H2 -0.9056 0.0000 1.5405   1.5405 -0.9056 0.0000
H3 0.9056 0.0000 1.5405   1.5405 0.9056 0.0000
Br4 0.0000 1.6412 -0.1238   -0.1238 0.0000 1.6412
Br5 0.0000 -1.6412 -0.1238   -0.1238 0.0000 -1.6412
Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C1 1.0919 1.0919 1.9506 1.9506
H2 1.0919 1.8113 2.5067 2.5067
H3 1.0919 1.8113 2.5067 2.5067
Br4 1.9506 2.5067 2.5067 3.2825
Br5 1.9506 2.5067 2.5067 3.2825
Maximum atom distance is 3.2825Å between atoms Br4 and Br5.
picture of dibromomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br4 C1 Br5 114.573
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 112.073 H2 C1 Br4 107.573
H2 C1 Br5 107.573 H3 C1 Br4 107.573
H3 C1 Br5 107.573

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