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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 SF5 (Sulfur pentafluoride)
2A1 C4V
1910171554
InChI=1S/F5S/c1-6(2,3,4)5 INChIKey=HAQZDUWRNKKMQY-UHFFFAOYSA-N
PBEPBE/STO-3G
Point group is C4v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.3082 |
|
0.0000 |
0.0000 |
0.3082 |
| F2 |
0.0000 |
0.0000 |
-1.4601 |
|
0.0000 |
0.0000 |
-1.4601 |
| F3 |
0.0000 |
1.7934 |
0.2281 |
|
1.7934 |
0.0000 |
0.2281 |
| F4 |
-1.7934 |
0.0000 |
0.2281 |
|
0.0000 |
-1.7934 |
0.2281 |
| F5 |
0.0000 |
-1.7934 |
0.2281 |
|
-1.7934 |
0.0000 |
0.2281 |
| F6 |
1.7934 |
0.0000 |
0.2281 |
|
0.0000 |
1.7934 |
0.2281 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| S1 |
| 1.7682 |
1.7952 |
1.7952 |
1.7952 |
1.7952 |
| F2 |
1.7682 |
| 2.4629 |
2.4629 |
2.4629 |
2.4629 |
| F3 |
1.7952 |
2.4629 |
| 2.5362 |
3.5868 |
2.5362 |
| F4 |
1.7952 |
2.4629 |
2.5362 |
| 2.5362 |
3.5868 |
| F5 |
1.7952 |
2.4629 |
3.5868 |
2.5362 |
| 2.5362 |
| F6 |
1.7952 |
2.4629 |
2.5362 |
3.5868 |
2.5362 |
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Maximum atom distance is 3.5868Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
S1 |
F3 |
87.442 |
|
F2 |
S1 |
F4 |
87.442 |
|
F2 |
S1 |
F5 |
87.442 |
|
F2 |
S1 |
F6 |
87.442 |
|
F3 |
S1 |
F4 |
89.886 |
|
F3 |
S1 |
F5 |
174.884 |
|
F3 |
S1 |
F6 |
89.886 |
|
F4 |
S1 |
F5 |
89.886 |
|
F4 |
S1 |
F6 |
174.884 |
|
F5 |
S1 |
F6 |
89.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.