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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for BrF3 (Bromine trifluoride)
1A1 C2V
1910171554
InChI=1S/BrF3/c2-1(3)4 INChIKey=FQFKTKUFHWNTBN-UHFFFAOYSA-N
B1B95/6-311G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
0.0000 |
0.0000 |
0.2934 |
|
0.2934 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
-1.4718 |
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-1.4718 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.8296 |
0.1654 |
|
0.1654 |
0.0000 |
1.8296 |
F4 |
0.0000 |
-1.8296 |
0.1654 |
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0.1654 |
0.0000 |
-1.8296 |
Atom - Atom Distances (Å)
|
Br1 |
F2 |
F3 |
F4 |
Br1 |
| 1.7651 |
1.8341 |
1.8341 |
F2 |
1.7651 |
| 2.4552 |
2.4552 |
F3 |
1.8341 |
2.4552 |
| 3.6592 |
F4 |
1.8341 |
2.4552 |
3.6592 |
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Maximum atom distance is 3.6592Å
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 |
86.000 |
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F2 |
Br1 |
F4 |
86.000 |
F3 |
Br1 |
F4 |
172.001 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.