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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
mPW1PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.1758 |
0.7213 |
0.0000 |
|
0.2783 |
0.6655 |
0.1758 |
O2 |
-1.0985 |
1.4333 |
0.0000 |
|
0.5530 |
1.3223 |
-1.0985 |
Cl3 |
0.1758 |
-0.6767 |
1.5891 |
|
1.2049 |
-1.2374 |
0.1758 |
Cl4 |
0.1758 |
-0.6767 |
-1.5891 |
|
-1.7271 |
-0.0111 |
0.1758 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
Cl3 |
Cl4 |
S1 |
| 1.4597 |
2.1165 |
2.1165 |
O2 |
1.4597 |
| 2.9327 |
2.9327 |
Cl3 |
2.1165 |
2.9327 |
| 3.1782 |
Cl4 |
2.1165 |
2.9327 |
3.1782 |
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Maximum atom distance is 3.1782Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
Cl3 |
108.794 |
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O2 |
S1 |
Cl4 |
108.794 |
Cl3 |
S1 |
Cl4 |
97.320 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.