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/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9336   0.0000 0.9336 0.0000
H2 -0.9066 0.0000 1.5388   0.0000 1.5388 -0.9066
H3 0.9066 0.0000 1.5388   0.0000 1.5388 0.9066
Br4 0.0000 1.6321 -0.1240   1.6321 -0.1240 0.0000
Br5 0.0000 -1.6321 -0.1240   -1.6321 -0.1240 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C1 1.0901 1.0901 1.9448 1.9448
H2 1.0901 1.8133 2.5001 2.5001
H3 1.0901 1.8133 2.5001 2.5001
Br4 1.9448 2.5001 2.5001 3.2642
Br5 1.9448 2.5001 2.5001 3.2642
Maximum atom distance is 3.2642Å 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 114.115
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 112.553 H2 C1 Br4 107.572
H2 C1 Br5 107.572 H3 C1 Br4 107.572
H3 C1 Br5 107.572

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