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 ClS2 (Sulfur chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.61108 0.09432 0.08159
Rotational Constants from 1994Fuj/Hir:1043
Calculated rotational constants for ClS2 (Sulfur chloride).

Point Group Cs

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
rSS 1.906 2 3 1994Fuj/Hir:1043
rSCl 2.071 1 2 1994Fuj/Hir:1043
aSSCl 110.3 1 2 3 1994Fuj/Hir:1043
picture of Sulfur chloride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
Cl1 -1.5694 -0.5810 0.0000
S2 0.0000 0.7703 0.0000
S3 1.6675 -0.1529 0.0000

Atom - Atom Distances (Å)

  Cl1 S2 S3

Calculated geometries for ClS2 (Sulfur chloride).
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squib reference DOI
1994Fuj/Hir:1043 Fujitake, M.; Hirota, E. "The microwave spectrum of the ClS2 free radical." Can. J. Phys. 72, 1043 (1994) 10.1139/p94-136

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