return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for SOCl2 (thionyl chloride)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
0.16968 0.09415 0.06539
Rotational Constants from 1994Mul/Ger:3473
Calculated rotational constants for SOCl2 (thionyl chloride).

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
rSO 1.443 1 2 1976Hellwege(II/7) ED, ra
rSCl 2.076 1 3 1976Hellwege(II/7)
aClSCl 96.1 3 1 4 1976Hellwege(II/7)
aOSCl 106.3 2 1 3 1976Hellwege(II/7)
picture of thionyl chloride

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O=S 1
Cl-S 2

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.7520 0.0000
O2 1.4168 1.0255 0.0000
Cl3 -0.3334 -0.5952 1.5440
Cl4 -0.3334 -0.5952 -1.5440

Atom - Atom Distances (Å)
  S1 O2 Cl3 Cl4

Calculated geometries for SOCl2 (thionyl chloride).

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
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

Got a better number? Please email us at