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

HF/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 0.9292   0.9292 0.0000 0.0000
H2 -0.8869 0.0000 1.5314   1.5314 -0.8869 0.0000
H3 0.8869 0.0000 1.5314   1.5314 0.8869 0.0000
Br4 0.0000 1.6166 -0.1234   -0.1234 0.0000 1.6166
Br5 0.0000 -1.6166 -0.1234   -0.1234 0.0000 -1.6166
Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C1 1.0721 1.0721 1.9291 1.9291
H2 1.0721 1.7738 2.4776 2.4776
H3 1.0721 1.7738 2.4776 2.4776
Br4 1.9291 2.4776 2.4776 3.2333
Br5 1.9291 2.4776 2.4776 3.2333
Maximum atom distance is 3.2333Å 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 113.866
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 111.638 H2 C1 Br4 107.850
H2 C1 Br5 107.850 H3 C1 Br4 107.850
H3 C1 Br5 107.850

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