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 H2S2 (Disulfane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
4.89866 0.23251 0.23242
Rotational Constants from 1991Beh/Mit:99
Calculated rotational constants for H2S2 (Disulfane).

Point Group C2

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 2.056 1 2 1991Beh/Mit:99
rSH 1.342 1 3 1991Beh/Mit:99
aHSS 97.88 1 2 4 1991Beh/Mit:99
dHSSH 90.3 3 1 2 4 1991Beh/Mit:99
picture of Disulfane

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-S 2
S-S 1

Atom x (Å) y (Å) z (Å)
S1 0.0000 1.0282 -0.0552
S2 0.0000 -1.0282 -0.0552
H3 0.9425 1.2122 0.8824
H4 -0.9425 -1.2122 0.8824

Atom - Atom Distances (Å)

  S1 S2 H3 H4

Calculated geometries for H2S2 (Disulfane).
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squib reference DOI
1991Beh/Mit:99 Behrend, J.; Mittler, P.; Winnewisser, G.; Yamada, K.M.T. "Spectra of Deuterated Disulfane and Spectroscopic Determination of Its Molecular Structure." Journal of Molecular Spectrosopy. 150, 99-119 (1991) 10.1016/0022-2852(91)90196-H

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