return to home page 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 SF6 (Sulfur Hexafluoride) 1A1G OH

1910171554
InChI=1S/F6S/c1-7(2,3,4,5)6 INChIKey=SFZCNBIFKDRMGX-UHFFFAOYSA-N

MP3/6-31G*


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 1.5860   0.0000 0.0000 1.5860
F3 0.0000 1.5860 0.0000   1.2934 0.9179 0.0000
F4 1.5860 0.0000 0.0000   -0.9179 1.2934 0.0000
F5 0.0000 -1.5860 0.0000   -1.2934 -0.9179 0.0000
F6 -1.5860 0.0000 0.0000   0.9179 -1.2934 0.0000
F7 0.0000 0.0000 -1.5860   0.0000 0.0000 -1.5860
Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S1 1.5860 1.5860 1.5860 1.5860 1.5860 1.5860
F2 1.5860 2.2430 2.2430 2.2430 2.2430 3.1721
F3 1.5860 2.2430 2.2430 3.1721 2.2430 2.2430
F4 1.5860 2.2430 2.2430 2.2430 3.1721 2.2430
F5 1.5860 2.2430 3.1721 2.2430 2.2430 2.2430
F6 1.5860 2.2430 2.2430 3.1721 2.2430 2.2430
F7 1.5860 3.1721 2.2430 2.2430 2.2430 2.2430
Maximum atom distance is 3.1721Å between atoms F2 and F7.
picture of Sulfur Hexafluoride
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.