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
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 S8 (Octasulfur)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.02177 0.02177 0.01186
Rotational Constants from webbook
Calculated rotational constants for S8 (Octasulfur).

Point Group D4d

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 2.059 1 5 1972Cot/Wil
aSSS 107.9 1 5 4 1972Cot/Wil
dSSSS 98.9 1 8 2 7 1972Cot/Wil
picture of Octasulfur

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
S-S 8

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for S8 (Octasulfur).
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squib reference DOI
1972Cot/Wil FA Cotton, G Wilkinson "Advanced Inorganic Chemistry, Third edition" Interscience Publishers, New York 1972  
webbook NIST Chemistry Webbook (  

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