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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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.1762 |
0.7107 |
0.0000 |
|
0.0000 |
0.5847 |
0.4407 |
| O2 |
-1.1011 |
1.3716 |
0.0000 |
|
0.0000 |
1.6935 |
-0.4750 |
| Cl3 |
0.1762 |
-0.6572 |
1.5555 |
|
1.5555 |
-0.6736 |
-0.0956 |
| Cl4 |
0.1762 |
-0.6572 |
-1.5555 |
|
-1.5555 |
-0.6736 |
-0.0956 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
Cl3 |
Cl4 |
| S1 |
| 1.4381 |
2.0714 |
2.0714 |
| O2 |
1.4381 |
| 2.8578 |
2.8578 |
| Cl3 |
2.0714 |
2.8578 |
| 3.1111 |
| Cl4 |
2.0714 |
2.8578 |
3.1111 |
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Maximum atom distance is 3.1111Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
Cl3 |
107.667 |
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O2 |
S1 |
Cl4 |
107.667 |
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Cl3 |
S1 |
Cl4 |
97.345 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.