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

HSEh1PBE/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9421   0.0000 0.9421 0.0000
H2 -0.8997 0.0000 1.5494   0.0000 1.5494 -0.8997
H3 0.8997 0.0000 1.5494   0.0000 1.5494 0.8997
Br4 0.0000 1.6564 -0.1250   1.6564 -0.1250 0.0000
Br5 0.0000 -1.6564 -0.1250   -1.6564 -0.1250 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C1 1.0855 1.0855 1.9704 1.9704
H2 1.0855 1.7994 2.5213 2.5213
H3 1.0855 1.7994 2.5213 2.5213
Br4 1.9704 2.5213 2.5213 3.3128
Br5 1.9704 2.5213 2.5213 3.3128
Maximum atom distance is 3.3128Å 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 114.417
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 111.960 H2 C1 Br4 107.638
H2 C1 Br5 107.638 H3 C1 Br4 107.638
H3 C1 Br5 107.638

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