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 BrOBr (Bromine oxide) 1A1 C2V

1910171554
InChI=1S/Br2O/c1-3-2 INChIKey=HJCMMOODWZOXML-UHFFFAOYSA-N

MP2/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9639   0.9639 0.0000 0.0000
Br2 0.0000 1.5522 -0.1102   -0.1102 0.0000 1.5522
Br3 0.0000 -1.5522 -0.1102   -0.1102 0.0000 -1.5522
Atom - Atom Distances (Å)
  O1 Br2 Br3
O1 1.8876 1.8876
Br2 1.8876 3.1044
Br3 1.8876 3.1044
Maximum atom distance is 3.1044Å between atoms Br2 and Br3.
picture of Bromine oxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 O1 Br3 110.639

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