National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for SCl2 (Sulfur dichloride)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.48746 0.09743 0.08108
Rotational Constants from 2000Biz/Clu:275
Calculated rotational constants for SCl2 (Sulfur dichloride).

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
rSCl 2.013 1 2 2000Biz/Clu:275 rs structure
aClSCl 102.71 2 1 3 2000Biz/Clu:275 rs structure
picture of Sulfur dichloride

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.8547
Cl2 0.0000 1.5721 -0.4022
Cl3 0.0000 -1.5721 -0.4022

Atom - Atom Distances (Å)

  S1 Cl2 Cl3
S12.01282.0128
Cl22.01283.1441
Cl32.01283.1441

Calculated geometries for SCl2 (Sulfur dichloride).
References
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squib reference DOI
2000Biz/Clu:275 L Bizzocchi, L Cludi, C Degli Esposti, A Giorgi "Millimeter-Wave Spectroscopy of Sulfur Dichloride" J. Mol. Spect. 204, 275-280, 2000 10.1006/jmsp.2000.8223

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