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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
A B C
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
S11.44302.07602.0760
O21.44302.84142.8414
Cl32.07602.84143.0880
Cl42.07602.84143.0880

Calculated geometries for SOCl2 (thionyl chloride).


References
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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.  

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