return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for SOCl2 (thionyl chloride) 1A' CS

1910171554
InChI=1S/Cl2OS/c1-4(2)3 INChIKey=FYSNRJHAOHDILO-UHFFFAOYSA-N

CCSD=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.1775 0.7134 0.0000   0.2817 0.6555 0.1775
O2 -1.1095 1.3536 0.0000   0.5344 1.2437 -1.1095
Cl3 0.1775 -0.6542 1.5484   1.1643 -1.2124 0.1775
Cl4 0.1775 -0.6542 -1.5484   -1.6809 0.0102 0.1775
Atom - Atom Distances (Å)
  S1 O2 Cl3 Cl4
S1 1.4374 2.0659 2.0659
O2 1.4374 2.8435 2.8435
Cl3 2.0659 2.8435 3.0967
Cl4 2.0659 2.8435 3.0967
Maximum atom distance is 3.0967Å between atoms Cl3 and Cl4.
picture of thionyl chloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 Cl3 107.148 O2 S1 Cl4 107.148
Cl3 S1 Cl4 97.090

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.