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Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
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
S11.48491.79861.79862.35272.35272.39662.38112.39662.3811
O21.48492.64022.64022.93992.93993.56322.80593.56322.8059
C31.79862.64022.68501.05423.63631.09261.09722.86452.7901
C41.79862.64022.68503.63631.05422.86452.79011.09261.0972
H52.35272.93991.05423.63634.51061.72131.80003.83953.7809
H62.35272.93993.63631.05424.51063.83953.78091.72131.8000
H72.39663.56321.09262.86451.72133.83951.80082.61143.1054
H82.38112.80591.09722.79011.80003.78091.80083.10542.4510
H92.39663.56322.86451.09263.83951.72132.61143.10541.8008
H102.38112.80592.79011.09723.78091.80003.10542.45101.8008

Calculated geometries for CH3SOCH3 (Dimethyl sulfoxide).
References
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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 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 

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