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Geometry for SOCl2 (thionyl chloride) 1A' CS

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

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.1772 0.7201 0.0000   0.2811 0.6630 0.1772
O2 -1.1075 1.4142 0.0000   0.5521 1.3020 -1.1075
Cl3 0.1772 -0.6716 1.6088   1.2190 -1.2464 0.1772
Cl4 0.1772 -0.6716 -1.6088   -1.7434 0.0097 0.1772
Atom - Atom Distances (Å)
  S1 O2 Cl3 Cl4
S1 1.4602 2.1273 2.1273
O2 1.4602 2.9308 2.9308
Cl3 2.1273 2.9308 3.2177
Cl4 2.1273 2.9308 3.2177
Maximum atom distance is 3.2177Å 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 108.117 O2 S1 Cl4 108.117
Cl3 S1 Cl4 98.275

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