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 SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-) 1A' CS

1910171554
InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9 INChIKey=QIYZKVMAFMDRTP-UHFFFAOYSA-N

PBEPBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.1603 -0.6267 0.0000   -0.5658 0.3135 0.0000
C2 -0.3528 1.2730 0.0000   1.1425 -0.6631 0.0000
F3 -1.6755 1.3748 0.0000   0.9066 -1.9686 0.0000
F4 0.1574 1.8350 1.0882   1.8152 -0.3116 1.0882
F5 0.1574 1.8350 -1.0882   1.8152 -0.3116 -1.0882
F6 -1.4052 -1.1434 0.0000   -1.4614 -1.0705 0.0000
F7 0.1574 -0.6552 -1.6512   -0.5941 0.3179 -1.6512
F8 1.7456 -0.1477 0.0000   0.2983 1.7262 0.0000
F9 0.1574 -0.6552 1.6512   -0.5941 0.3179 1.6512
F10 0.6557 -2.1779 0.0000   -1.9414 1.1850 0.0000
Atom - Atom Distances (Å)
  S1 C2 F3 F4 F5 F6 F7 F8 F9 F10
S1 1.9678 2.7159 2.6915 2.6915 1.6485 1.6514 1.6560 1.6514 1.6284
C2 1.9678 1.3266 1.3268 1.3268 2.6356 2.5893 2.5341 2.5893 3.5953
F3 2.7159 1.3266 2.1807 2.1807 2.5326 3.1948 3.7445 3.1948 4.2493
F4 2.6915 1.3268 2.1807 2.1765 3.5350 3.7021 2.7636 2.5530 4.1875
F5 2.6915 1.3268 2.1807 2.1765 3.5350 2.5530 2.7636 3.7021 4.1875
F6 1.6485 2.6356 2.5326 3.5350 3.5350 2.3252 3.3043 2.3252 2.3060
F7 1.6514 2.5893 3.1948 3.7021 2.5530 2.3252 2.3465 3.3024 2.3008
F8 1.6560 2.5341 3.7445 2.7636 2.7636 3.3043 2.3465 2.3465 2.3042
F9 1.6514 2.5893 3.1948 2.5530 3.7021 2.3252 3.3024 2.3465 2.3008
F10 1.6284 3.5953 4.2493 4.1875 4.1875 2.3060 2.3008 2.3042 2.3008
Maximum atom distance is 4.2493Å between atoms F3 and F10.
picture of Sulfur, pentafluoro(trifluoromethyl)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 F3 109.516 S1 C2 F4 107.976
S1 C2 F5 107.976 C2 S1 D6 93.149
C2 S1 D7 90.927 C2 S1 F8 88.303
C2 S1 F9 90.927 C2 S1 F10 177.404
F3 C2 F4 110.543 F3 C2 F5 110.543
F4 C2 F5 110.211 D6 S1 D7 89.593
D6 S1 F8 178.548 D6 S1 F9 89.593
D6 S1 F10 89.448 D7 S1 F8 90.384
D7 S1 F9 178.014 D7 S1 F10 89.090
F8 S1 F9 90.384 F8 S1 F10 89.101
F9 S1 F10 89.090

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