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 CH3SOCH3 (Dimethyl sulfoxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.23471 0.23052 0.14072
Rotational Constants from 1969Fed/Dre:266
Calculated rotational constants for CH3SOCH3 (Dimethyl sulfoxide).

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
rCS 1.799 1 3 1998Kuc
rSO 1.485 1 2 1998Kuc
rCH 1.054 3 7 1998Kuc
rCH 1.097 3 8 1998Kuc
rCH 1.093 3 5 1998Kuc
aCSC 96.6 3 1 4 1998Kuc
aCSO 106.5 2 1 3 1998Kuc
aHCS 108.3 1 3 7 1998Kuc
aHCS 108.2 1 3 8 1998Kuc
aHCS 109.6 1 3 5 1998Kuc
aHCH 113.6 7 3 8 1998Kuc
aHCH 106.6 5 3 7 1998Kuc
aHCH 110.6 5 3 8 1998Kuc
picture of Dimethyl sulfoxide

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 1

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.1432 0.4202
O2 0.0000 1.4024 -0.3667
C3 1.3425 -0.8664 -0.2227
C4 -1.3425 -0.8664 -0.2227
H5 2.2553 -0.4311 0.0751
H6 -2.2553 -0.4311 0.0751
H7 1.3057 -1.8579 0.2349
H8 1.2255 -0.9383 -1.3113
H9 -1.3057 -1.8579 0.2349
H10 -1.2255 -0.9383 -1.3113

Atom - Atom Distances (Å)

  S1 O2 C3 C4 H5 H6 H7 H8 H9 H10

Calculated geometries for CH3SOCH3 (Dimethyl sulfoxide).
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squib reference DOI
1969Fed/Dre:266 W Feder, H Dreizler, HD Rudolph, Vtypke "rs-Struktur von Dimeethylsulfoxid im Vergleich zur r0 Struktur" Z. Naturforsch 24a, 266-278, 1969  
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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