National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 SF5Cl (sulfur chloropentafluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1974Hel/Hel(II/6)
Calculated rotational constants for SF5Cl (sulfur chloropentafluoride).

Point Group C4v

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
rSCl 2.030 1 2 1976Hellwege(II/7)
rFS 1.576 1 3 1976Hellwege(II/7)
aFSF 88.4 3 1 7 1976Hellwege(II/7) axial F
aFSCl 91.6 2 1 3 1976Hellwege(II/7) by symmetry
picture of sulfur chloropentafluoride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
S-Cl 1
F-S 5

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 -0.2403
Cl2 0.0000 0.0000 1.7897
F3 0.0000 1.5754 -0.2843
F4 1.5754 0.0000 -0.2843
F5 0.0000 -1.5754 -0.2843
F6 -1.5754 0.0000 -0.2843
F7 0.0000 0.0000 -1.8163

Atom - Atom Distances (Å)

  S1 Cl2 F3 F4 F5 F6 F7

Calculated geometries for SF5Cl (sulfur chloropentafluoride).
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.  
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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