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II.A.3. (XII.A.1.)

Listing of experimental geometry data for SF6 (Sulfur Hexafluoride)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.09107 0.09107 0.09107
Rotational Constants from 1984Pat/Her:31
Calculated rotational constants for SF6 (Sulfur Hexafluoride).

Point Group Oh

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rSF 1.561 1 2 1998Kuc
aFSF 90 2 1 3 1998Kuc symmetry
aFSF 180 2 1 7 1998Kuc symmetry
picture of Sulfur Hexafluoride

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-S 6

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.5607
F3 0.0000 1.5607 0.0000
F4 1.5607 0.0000 0.0000
F5 0.0000 -1.5607 0.0000
F6 -1.5607 0.0000 0.0000
F7 0.0000 0.0000 -1.5607

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.56071.56071.56071.56071.56071.5607
F21.56072.20722.20722.20722.20723.1214
F31.56072.20722.20723.12142.20722.2072
F41.56072.20722.20722.20723.12142.2072
F51.56072.20723.12142.20722.20722.2072
F61.56072.20722.20723.12142.20722.2072
F71.56073.12142.20722.20722.20722.2072

Calculated geometries for SF6 (Sulfur Hexafluoride).


References
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squib reference DOI
1984Pat/Her:31 CW Patterson, F Herlemont, M Azizi, J Lemaire " Doppler-Free Two-Photon Spectroscopy of the 2nu3 band of SF6" J. Mol. Spect. 108, 31-41 (1984) 10.1016/0022-2852(84)90284-4
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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