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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for BrF5 (bromine pentafluoride)
1A1 C4V
1910171554
InChI=1S/BrF5/c2-1(3,4,5)6 INChIKey=XHVUVQAANZKEKF-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C4v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
0.0000 |
0.0000 |
0.2620 |
|
0.0000 |
0.0000 |
0.2620 |
| F2 |
0.0000 |
0.0000 |
-1.5114 |
|
0.0000 |
0.0000 |
-1.5114 |
| F3 |
0.0000 |
1.8203 |
0.1231 |
|
1.8203 |
0.0000 |
0.1231 |
| F4 |
-1.8203 |
0.0000 |
0.1231 |
|
0.0000 |
-1.8203 |
0.1231 |
| F5 |
0.0000 |
-1.8203 |
0.1231 |
|
-1.8203 |
0.0000 |
0.1231 |
| F6 |
1.8203 |
0.0000 |
0.1231 |
|
0.0000 |
1.8203 |
0.1231 |
Atom - Atom Distances (Å)
| |
Br1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| Br1 |
| 1.7734 |
1.8256 |
1.8256 |
1.8256 |
1.8256 |
| F2 |
1.7734 |
| 2.4464 |
2.4464 |
2.4464 |
2.4464 |
| F3 |
1.8256 |
2.4464 |
| 2.5743 |
3.6407 |
2.5743 |
| F4 |
1.8256 |
2.4464 |
2.5743 |
| 2.5743 |
3.6407 |
| F5 |
1.8256 |
2.4464 |
3.6407 |
2.5743 |
| 2.5743 |
| F6 |
1.8256 |
2.4464 |
2.5743 |
3.6407 |
2.5743 |
|
Maximum atom distance is 3.6407Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Br1 |
F3 |
85.634 |
|
F2 |
Br1 |
F4 |
85.634 |
|
F2 |
Br1 |
F5 |
85.634 |
|
F2 |
Br1 |
F6 |
85.634 |
|
F3 |
Br1 |
F4 |
89.668 |
|
F3 |
Br1 |
F5 |
171.269 |
|
F3 |
Br1 |
F6 |
89.668 |
|
F4 |
Br1 |
F5 |
89.668 |
|
F4 |
Br1 |
F6 |
171.269 |
|
F5 |
Br1 |
F6 |
89.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.