National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 SF4 (Sulfur tetrafluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.22308 0.13632 0.10741
Rotational Constants from 2003Raf/Smi:1095
Calculated rotational constants for SF4 (Sulfur tetrafluoride).

Point Group C2v

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 1.646 1 2 1962Tol/Gwi:1119 axial
rSF 1.545 1 4 1962Tol/Gwi:1119 equatorial
aFSF 173.07 2 1 3 1962Tol/Gwi:1119 axial
aFSF 101.55 4 1 5 1962Tol/Gwi:1119 equatorial
aFSF 87.81 2 1 4 1962Tol/Gwi:1119 by symmetry, axial to equatorial
picture of Sulfur tetrafluoride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-S 4

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.3726
F2 0.0000 1.6430 0.2731
F3 0.0000 -1.6430 0.2731
F4 1.1969 0.0000 -0.6044
F5 -1.1969 0.0000 -0.6044

Atom - Atom Distances (Å)

  S1 F2 F3 F4 F5

Calculated geometries for SF4 (Sulfur tetrafluoride).
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squib reference DOI
1962Tol/Gwi:1119 WM Tolles, WD Gwinn, "Sturcture and Dipole moment for SF4" J. Chem. Phys. 36(5), 1119, 1962 10.1063/1.1732702
2003Raf/Smi:1095 KD Raffael, DM Smith, DA Newnham "High Resolution Fourier-transform infrared spectroscopy of the nu1 and nu8 fundamental bands of sulphur tetrafluoride (SF4)" Mol. Phys. 2003, 101(8), 1095-1104 10.1080/0026897031000068497

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