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 BrF5 (bromine pentafluoride) 1A1 C4V

1910171554
InChI=1S/BrF5/c2-1(3,4,5)6 INChIKey=XHVUVQAANZKEKF-UHFFFAOYSA-N

MP2/aug-cc-pVDZ


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Br1 0.0000 0.0000 0.2722   0.0000 0.0000 0.2722
F2 0.0000 0.0000 -1.4706   0.0000 0.0000 -1.4706
F3 0.0000 1.7954 0.1030   1.7954 0.0000 0.1030
F4 -1.7954 0.0000 0.1030   0.0000 -1.7954 0.1030
F5 0.0000 -1.7954 0.1030   -1.7954 0.0000 0.1030
F6 1.7954 0.0000 0.1030   0.0000 1.7954 0.1030
Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br1 1.7428 1.8034 1.8034 1.8034 1.8034
F2 1.7428 2.3874 2.3874 2.3874 2.3874
F3 1.8034 2.3874 2.5391 3.5908 2.5391
F4 1.8034 2.3874 2.5391 2.5391 3.5908
F5 1.8034 2.3874 3.5908 2.5391 2.5391
F6 1.8034 2.3874 2.5391 3.5908 2.5391
Maximum atom distance is 3.5908Å between atoms F3 and F5.
picture of bromine pentafluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Br1 F3 84.618 F2 Br1 F4 84.618
F2 Br1 F5 84.618 F2 Br1 F6 84.618
F3 Br1 F4 89.496 F3 Br1 F5 169.236
F3 Br1 F6 89.496 F4 Br1 F5 89.496
F4 Br1 F6 169.236 F5 Br1 F6 89.496

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