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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
HF/CEP-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 |
0.3096 |
|
0.0000 |
0.0000 |
0.3096 |
| F2 |
0.0000 |
0.0000 |
-1.5182 |
|
0.0000 |
0.0000 |
-1.5182 |
| F3 |
0.0000 |
1.8392 |
0.0786 |
|
1.8392 |
0.0000 |
0.0786 |
| F4 |
-1.8392 |
0.0000 |
0.0786 |
|
0.0000 |
-1.8392 |
0.0786 |
| F5 |
0.0000 |
-1.8392 |
0.0786 |
|
-1.8392 |
0.0000 |
0.0786 |
| F6 |
1.8392 |
0.0000 |
0.0786 |
|
0.0000 |
1.8392 |
0.0786 |
Atom - Atom Distances (Å)
| |
Br1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| Br1 |
| 1.8278 |
1.8536 |
1.8536 |
1.8536 |
1.8536 |
| F2 |
1.8278 |
| 2.4357 |
2.4357 |
2.4357 |
2.4357 |
| F3 |
1.8536 |
2.4357 |
| 2.6010 |
3.6784 |
2.6010 |
| F4 |
1.8536 |
2.4357 |
2.6010 |
| 2.6010 |
3.6784 |
| F5 |
1.8536 |
2.4357 |
3.6784 |
2.6010 |
| 2.6010 |
| F6 |
1.8536 |
2.4357 |
2.6010 |
3.6784 |
2.6010 |
|
Maximum atom distance is 3.6784Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Br1 |
F3 |
82.843 |
|
F2 |
Br1 |
F4 |
82.843 |
|
F2 |
Br1 |
F5 |
82.843 |
|
F2 |
Br1 |
F6 |
82.843 |
|
F3 |
Br1 |
F4 |
89.111 |
|
F3 |
Br1 |
F5 |
165.686 |
|
F3 |
Br1 |
F6 |
89.111 |
|
F4 |
Br1 |
F5 |
89.111 |
|
F4 |
Br1 |
F6 |
165.686 |
|
F5 |
Br1 |
F6 |
89.111 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.