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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 SF6 (Sulfur Hexafluoride)
1A1G OH
1910171554
InChI=1S/F6S/c1-7(2,3,4,5)6 INChIKey=SFZCNBIFKDRMGX-UHFFFAOYSA-N
BLYP/6-31G
Point group is Oh
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
1.7701 |
|
1.7701 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.7701 |
0.0000 |
|
0.0000 |
1.7701 |
0.0000 |
F4 |
1.7701 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
1.7701 |
F5 |
0.0000 |
-1.7701 |
0.0000 |
|
0.0000 |
-1.7701 |
0.0000 |
F6 |
-1.7701 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
-1.7701 |
F7 |
0.0000 |
0.0000 |
-1.7701 |
|
-1.7701 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 |
| 1.7701 |
1.7701 |
1.7701 |
1.7701 |
1.7701 |
1.7701 |
F2 |
1.7701 |
| 2.5033 |
2.5033 |
2.5033 |
2.5033 |
3.5402 |
F3 |
1.7701 |
2.5033 |
| 2.5033 |
3.5402 |
2.5033 |
2.5033 |
F4 |
1.7701 |
2.5033 |
2.5033 |
| 2.5033 |
3.5402 |
2.5033 |
F5 |
1.7701 |
2.5033 |
3.5402 |
2.5033 |
| 2.5033 |
2.5033 |
F6 |
1.7701 |
2.5033 |
2.5033 |
3.5402 |
2.5033 |
| 2.5033 |
F7 |
1.7701 |
3.5402 |
2.5033 |
2.5033 |
2.5033 |
2.5033 |
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Maximum atom distance is 3.5402Å
between atoms F2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
90.000 |
|
F2 |
S1 |
F4 |
90.000 |
F2 |
S1 |
F5 |
90.000 |
|
F2 |
S1 |
F6 |
90.000 |
F2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
90.000 |
F3 |
S1 |
F5 |
180.000 |
|
F3 |
S1 |
F6 |
90.000 |
F3 |
S1 |
F7 |
90.000 |
|
F4 |
S1 |
F5 |
90.000 |
F4 |
S1 |
F6 |
180.000 |
|
F4 |
S1 |
F7 |
90.000 |
F5 |
S1 |
F6 |
90.000 |
|
F5 |
S1 |
F7 |
90.000 |
F6 |
S1 |
F7 |
90.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.