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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 BrF3 (Bromine trifluoride)
1A1 C2V
1910171554
InChI=1S/BrF3/c2-1(3)4 INChIKey=FQFKTKUFHWNTBN-UHFFFAOYSA-N
CCD/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
0.0000 |
0.0000 |
0.3432 |
|
0.3432 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
-1.5100 |
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-1.5100 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.8931 |
0.0876 |
|
0.0876 |
0.0000 |
1.8931 |
F4 |
0.0000 |
-1.8931 |
0.0876 |
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0.0876 |
0.0000 |
-1.8931 |
Atom - Atom Distances (Å)
|
Br1 |
F2 |
F3 |
F4 |
Br1 |
| 1.8532 |
1.9102 |
1.9102 |
F2 |
1.8532 |
| 2.4771 |
2.4771 |
F3 |
1.9102 |
2.4771 |
| 3.7861 |
F4 |
1.9102 |
2.4771 |
3.7861 |
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Maximum atom distance is 3.7861Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
Br1 |
F3 |
82.310 |
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F2 |
Br1 |
F4 |
82.310 |
F3 |
Br1 |
F4 |
164.621 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.