|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BrF3 (Bromine trifluoride)
1A1 C2V
1910171554
InChI=1S/BrF3/c2-1(3)4 INChIKey=FQFKTKUFHWNTBN-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
0.0000 |
0.0000 |
0.3013 |
|
0.3013 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
-1.4458 |
|
-1.4458 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.8118 |
0.1371 |
|
0.1371 |
0.0000 |
1.8118 |
| F4 |
0.0000 |
-1.8118 |
0.1371 |
|
0.1371 |
0.0000 |
-1.8118 |
Atom - Atom Distances (Å)
| |
Br1 |
F2 |
F3 |
F4 |
| Br1 |
| 1.7471 |
1.8193 |
1.8193 |
| F2 |
1.7471 |
| 2.4059 |
2.4059 |
| F3 |
1.8193 |
2.4059 |
| 3.6237 |
| F4 |
1.8193 |
2.4059 |
3.6237 |
|
Maximum atom distance is 3.6237Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Br1 |
F3 |
84.821 |
|
F2 |
Br1 |
F4 |
84.821 |
|
F3 |
Br1 |
F4 |
169.642 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.