National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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

Calculated geometries for SF6 (Sulfur Hexafluoride).
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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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