National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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).
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
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 10.1515/zna-1969-0215 
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

Got a better number? Please email us at