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

mPW1PW91/6-31G*


Point group is C4v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 -0.2582   -0.2582 0.0000 0.0000
Cl2 0.0000 0.0000 1.8126   1.8126 0.0000 0.0000
F3 0.0000 1.5965 -0.2789   -0.2789 1.5965 0.0000
F4 1.5965 0.0000 -0.2789   -0.2789 0.0000 1.5965
F5 0.0000 -1.5965 -0.2789   -0.2789 -1.5965 0.0000
F6 -1.5965 0.0000 -0.2789   -0.2789 0.0000 -1.5965
F7 0.0000 0.0000 -1.8490   -1.8490 0.0000 0.0000
Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S1 2.0708 1.5966 1.5966 1.5966 1.5966 1.5909
Cl2 2.0708 2.6312 2.6312 2.6312 2.6312 3.6616
F3 1.5966 2.6312 2.2578 3.1930 2.2578 2.2392
F4 1.5966 2.6312 2.2578 2.2578 3.1930 2.2392
F5 1.5966 2.6312 3.1930 2.2578 2.2578 2.2392
F6 1.5966 2.6312 2.2578 3.1930 2.2578 2.2392
F7 1.5909 3.6616 2.2392 2.2392 2.2392 2.2392
Maximum atom distance is 3.6616Å 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 90.746 Cl2 S1 F4 90.746
Cl2 S1 F5 90.746 Cl2 S1 F6 90.746
Cl2 S1 F7 180.000 F3 S1 F4 89.990
F3 S1 F5 178.509 F3 S1 F6 89.990
F3 S1 F7 89.254 F4 S1 F5 89.990
F4 S1 F6 178.509 F4 S1 F7 89.254
F5 S1 F6 89.990 F5 S1 F7 89.254
F6 S1 F7 89.254

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