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 SO2F2 (Sulfuryl fluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.17126 0.16922 0.16868
Rotational Constants from 1957Lid/Man:734
Calculated rotational constants for SO2F2 (Sulfuryl fluoride).

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
rOS 1.405 1 2 1976Hellwege(II/7)
rFS 1.530 1 4 1976Hellwege(II/7)
aOSO 123.97 2 1 3 1976Hellwege(II/7)
aFSF 96.12 4 1 5 1976Hellwege(II/7)
picture of Sulfuryl fluoride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O=S 2
F-S 2

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.1570
O2 0.0000 1.2404 0.8169
O3 0.0000 -1.2404 0.8169
F4 1.1381 0.0000 -0.8656
F5 -1.1381 0.0000 -0.8656

Atom - Atom Distances (Å)

  S1 O2 O3 F4 F5

Calculated geometries for SO2F2 (Sulfuryl fluoride).
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squib reference DOI
1957Lid/Man:734 DR Lide Jr, DE Mann, RM Fristrom "Microwave Spectrum and Structure of Sulfuryl Fluoride" J. Chem. Phys. 26(4) 734, 1957 10.1063/1.1743394
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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