National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
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).
References
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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 10.1007/978-3-642-45748-7 

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