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

TPSSh/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9331   0.9331 0.0000 0.0000
H2 -0.9010 0.0000 1.5326   1.5326 -0.9010 0.0000
H3 0.9010 0.0000 1.5326   1.5326 0.9010 0.0000
Br4 0.0000 1.6242 -0.1238   -0.1238 0.0000 1.6242
Br5 0.0000 -1.6242 -0.1238   -0.1238 0.0000 -1.6242
Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C1 1.0822 1.0822 1.9378 1.9378
H2 1.0822 1.8019 2.4886 2.4886
H3 1.0822 1.8019 2.4886 2.4886
Br4 1.9378 2.4886 2.4886 3.2483
Br5 1.9378 2.4886 2.4886 3.2483
Maximum atom distance is 3.2483Å 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 113.895
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 112.720 H2 C1 Br4 107.586
H2 C1 Br5 107.586 H3 C1 Br4 107.586
H3 C1 Br5 107.586

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