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

HF/6-311+G(3df,2p)


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Br1 0.0000 0.0000 0.2727   0.0000 0.0000 0.2727
F2 0.0000 0.0000 -1.3812   0.0000 0.0000 -1.3812
F3 0.0000 1.7035 0.0802   1.7035 0.0000 0.0802
F4 -1.7035 0.0000 0.0802   0.0000 -1.7035 0.0802
F5 0.0000 -1.7035 0.0802   -1.7035 0.0000 0.0802
F6 1.7035 0.0000 0.0802   0.0000 1.7035 0.0802
Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br1 1.6539 1.7143 1.7143 1.7143 1.7143
F2 1.6539 2.2444 2.2444 2.2444 2.2444
F3 1.7143 2.2444 2.4091 3.4070 2.4091
F4 1.7143 2.2444 2.4091 2.4091 3.4070
F5 1.7143 2.2444 3.4070 2.4091 2.4091
F6 1.7143 2.2444 2.4091 3.4070 2.4091
Maximum atom distance is 3.4070Å 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 83.552 F2 Br1 F4 83.552
F2 Br1 F5 83.552 F2 Br1 F6 83.552
F3 Br1 F4 89.277 F3 Br1 F5 167.104
F3 Br1 F6 89.277 F4 Br1 F5 89.277
F4 Br1 F6 167.104 F5 Br1 F6 89.277

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