|
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 BrF5 (bromine pentafluoride)
1A1 C4V
1910171554
InChI=1S/BrF5/c2-1(3,4,5)6 INChIKey=XHVUVQAANZKEKF-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is C4v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
0.0000 |
0.0000 |
0.2684 |
|
0.0000 |
0.0000 |
0.2684 |
| F2 |
0.0000 |
0.0000 |
-1.4720 |
|
0.0000 |
0.0000 |
-1.4720 |
| F3 |
0.0000 |
1.7874 |
0.1071 |
|
0.0000 |
1.7874 |
0.1071 |
| F4 |
-1.7874 |
0.0000 |
0.1071 |
|
-1.7874 |
0.0000 |
0.1071 |
| F5 |
0.0000 |
-1.7874 |
0.1071 |
|
0.0000 |
-1.7874 |
0.1071 |
| F6 |
1.7874 |
0.0000 |
0.1071 |
|
1.7874 |
0.0000 |
0.1071 |
Atom - Atom Distances (Å)
| |
Br1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| Br1 |
| 1.7404 |
1.7947 |
1.7947 |
1.7947 |
1.7947 |
| F2 |
1.7404 |
| 2.3851 |
2.3851 |
2.3851 |
2.3851 |
| F3 |
1.7947 |
2.3851 |
| 2.5278 |
3.5749 |
2.5278 |
| F4 |
1.7947 |
2.3851 |
2.5278 |
| 2.5278 |
3.5749 |
| F5 |
1.7947 |
2.3851 |
3.5749 |
2.5278 |
| 2.5278 |
| F6 |
1.7947 |
2.3851 |
2.5278 |
3.5749 |
2.5278 |
|
Maximum atom distance is 3.5749Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Br1 |
F3 |
84.844 |
|
F2 |
Br1 |
F4 |
84.844 |
|
F2 |
Br1 |
F5 |
84.844 |
|
F2 |
Br1 |
F6 |
84.844 |
|
F3 |
Br1 |
F4 |
89.537 |
|
F3 |
Br1 |
F5 |
169.688 |
|
F3 |
Br1 |
F6 |
89.537 |
|
F4 |
Br1 |
F5 |
89.537 |
|
F4 |
Br1 |
F6 |
169.688 |
|
F5 |
Br1 |
F6 |
89.537 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.