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 SF5Cl (sulfur chloropentafluoride) 1A1 C4V

1910171554
InChI=1S/ClF5S/c1-7(2,3,4,5)6 INChIKey=GSYNTTDHMKSMFY-UHFFFAOYSA-N

MP3/6-31+G**


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 -0.2533   -0.2533 0.0000 0.0000
Cl2 0.0000 0.0000 1.8159   1.8159 0.0000 0.0000
F3 0.0000 1.6010 -0.2822   -0.2822 1.6010 0.0000
F4 1.6010 0.0000 -0.2822   -0.2822 0.0000 1.6010
F5 0.0000 -1.6010 -0.2822   -0.2822 -1.6010 0.0000
F6 -1.6010 0.0000 -0.2822   -0.2822 0.0000 -1.6010
F7 0.0000 0.0000 -1.8509   -1.8509 0.0000 0.0000
Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S1 2.0691 1.6013 1.6013 1.6013 1.6013 1.5976
Cl2 2.0691 2.6392 2.6392 2.6392 2.6392 3.6667
F3 1.6013 2.6392 2.2642 3.2021 2.2642 2.2414
F4 1.6013 2.6392 2.2642 2.2642 3.2021 2.2414
F5 1.6013 2.6392 3.2021 2.2642 2.2642 2.2414
F6 1.6013 2.6392 2.2642 3.2021 2.2642 2.2414
F7 1.5976 3.6667 2.2414 2.2414 2.2414 2.2414
Maximum atom distance is 3.6667Å between atoms Cl2 and F7.
picture of sulfur chloropentafluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 S1 F3 91.036 Cl2 S1 F4 91.036
Cl2 S1 F5 91.036 Cl2 S1 F6 91.036
Cl2 S1 F7 180.000 F3 S1 F4 89.981
F3 S1 F5 177.927 F3 S1 F6 89.981
F3 S1 F7 88.964 F4 S1 F5 89.981
F4 S1 F6 177.927 F4 S1 F7 88.964
F5 S1 F6 89.981 F5 S1 F7 88.964
F6 S1 F7 88.964

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