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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
PBEPBEultrafine/6-31G*
Point group is C4v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.2074 |
|
0.0000 |
0.0000 |
0.2074 |
| F2 |
0.0000 |
0.0000 |
-1.3903 |
|
0.0000 |
0.0000 |
-1.3903 |
| F3 |
0.0000 |
1.6611 |
0.2554 |
|
1.6608 |
0.0297 |
0.2554 |
| F4 |
-1.6611 |
0.0000 |
0.2554 |
|
0.0297 |
-1.6608 |
0.2554 |
| F5 |
0.0000 |
-1.6611 |
0.2554 |
|
-1.6608 |
-0.0297 |
0.2554 |
| F6 |
1.6611 |
0.0000 |
0.2554 |
|
-0.0297 |
1.6608 |
0.2554 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| S1 |
| 1.5977 |
1.6618 |
1.6618 |
1.6618 |
1.6618 |
| F2 |
1.5977 |
| 2.3383 |
2.3383 |
2.3383 |
2.3383 |
| F3 |
1.6618 |
2.3383 |
| 2.3491 |
3.3221 |
2.3491 |
| F4 |
1.6618 |
2.3383 |
2.3491 |
| 2.3491 |
3.3221 |
| F5 |
1.6618 |
2.3383 |
3.3221 |
2.3491 |
| 2.3491 |
| F6 |
1.6618 |
2.3383 |
2.3491 |
3.3221 |
2.3491 |
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Maximum atom distance is 3.3221Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
S1 |
F3 |
91.656 |
|
F2 |
S1 |
F4 |
91.656 |
|
F2 |
S1 |
F5 |
91.656 |
|
F2 |
S1 |
F6 |
91.656 |
|
F3 |
S1 |
F4 |
89.952 |
|
F3 |
S1 |
F5 |
176.687 |
|
F3 |
S1 |
F6 |
89.952 |
|
F4 |
S1 |
F5 |
89.952 |
|
F4 |
S1 |
F6 |
176.687 |
|
F5 |
S1 |
F6 |
89.952 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.