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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/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.
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.