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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 3.2177Å
between atoms Cl3 and Cl4.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.