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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
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 |
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Maximum atom distance is 3.0967Å
between atoms Cl3 and Cl4.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.