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
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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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 SO2Cl2 (Sulfuryl chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.11628 0.07820 0.06439
Rotational Constants from 1992Mer/Dre:1153
Calculated rotational constants for SO2Cl2 (Sulfuryl chloride).

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
rSO 1.443 1 2 1976Hellwege(II/7)
rSCl 2.076 1 4 1976Hellwege(II/7)
aClSCl 96.1 4 1 5 1976Hellwege(II/7)
aOSCl 106.3 2 1 4 1976Hellwege(II/7)
aOSO 130.35 2 1 3 1976Hellwege(II/7) from symmetry
picture of Sulfuryl chloride

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
S-Cl 2

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.5680
O2 0.0000 1.3097 1.1739
O3 0.0000 -1.3097 1.1739
Cl4 1.5440 0.0000 -0.8197
Cl5 -1.5440 0.0000 -0.8197

Atom - Atom Distances (Å)

  S1 O2 O3 Cl4 Cl5

Calculated geometries for SO2Cl2 (Sulfuryl chloride).
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squib reference DOI
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.  
1992Mer/Dre:1153 I Merke, H Dreizler "Quadrupole Hyperfine Structure in the Rotational Spectra of Sulfuryl Chloride" Z. Naturforsch. 47a 1153-1156 (1992)  

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