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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/TZVP
Point group is C4v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
0.0000 |
0.0000 |
0.2708 |
|
0.0000 |
0.0000 |
0.2708 |
F2 |
0.0000 |
0.0000 |
-1.3971 |
|
0.0000 |
0.0000 |
-1.3971 |
F3 |
0.0000 |
1.7194 |
0.0860 |
|
1.7194 |
0.0000 |
0.0860 |
F4 |
-1.7194 |
0.0000 |
0.0860 |
|
0.0000 |
-1.7194 |
0.0860 |
F5 |
0.0000 |
-1.7194 |
0.0860 |
|
-1.7194 |
0.0000 |
0.0860 |
F6 |
1.7194 |
0.0000 |
0.0860 |
|
0.0000 |
1.7194 |
0.0860 |
Atom - Atom Distances (Å)
|
Br1 |
F2 |
F3 |
F4 |
F5 |
F6 |
Br1 |
| 1.6679 |
1.7293 |
1.7293 |
1.7293 |
1.7293 |
F2 |
1.6679 |
| 2.2706 |
2.2706 |
2.2706 |
2.2706 |
F3 |
1.7293 |
2.2706 |
| 2.4316 |
3.4388 |
2.4316 |
F4 |
1.7293 |
2.2706 |
2.4316 |
| 2.4316 |
3.4388 |
F5 |
1.7293 |
2.2706 |
3.4388 |
2.4316 |
| 2.4316 |
F6 |
1.7293 |
2.2706 |
2.4316 |
3.4388 |
2.4316 |
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Maximum atom distance is 3.4388Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Br1 |
F3 |
83.864 |
|
F2 |
Br1 |
F4 |
83.864 |
F2 |
Br1 |
F5 |
83.864 |
|
F2 |
Br1 |
F6 |
83.864 |
F3 |
Br1 |
F4 |
89.345 |
|
F3 |
Br1 |
F5 |
167.729 |
F3 |
Br1 |
F6 |
89.345 |
|
F4 |
Br1 |
F5 |
89.345 |
F4 |
Br1 |
F6 |
167.729 |
|
F5 |
Br1 |
F6 |
89.345 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.