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 C2H6O2S (Dimethyl sulfone)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.15471 0.14328 0.13933
Rotational Constants from 1972Sai/Mak:92
Calculated rotational constants for C2H6O2S (Dimethyl sulfone).

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
rCS 1.777 1 4 1998Kuc r0
rSO 1.431 1 2 1998Kuc r0
rCH 1.091 4 6 1998Kuc !assumed, r0
aCSC 103.3 4 1 5 1998Kuc r0
aOSO 121 2 1 3 1998Kuc r0
aHCH 109.6 6 4 8 1998Kuc !assumed
aCSO 107.8 2 1 4 1972Sai/Mak:92 by symmetry
picture of Dimethyl sulfone

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-S 2
O=S 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C2H6O2S (Dimethyl sulfone).
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squib reference DOI
1972Sai/Mak:92 S. Saito, F Makino "The Microwave Spectrum of Dimethyl Sulfone" Bull. Chem. Soc. Japan 45, 92-94, 1972 10.1246/bcsj.45.92
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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