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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 ClSSCl (Disulfur dichloride)
1A C2
1910171554
InChI=1S/Cl2S2/c1-3-4-2 INChIKey=PXJJSXABGXMUSU-UHFFFAOYSA-N
BLYP/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.6135 |
0.7765 |
0.7536 |
|
0.7023 |
0.6716 |
0.7765 |
| S2 |
-0.6135 |
-0.7765 |
0.7536 |
|
0.8001 |
-0.5515 |
-0.7765 |
| Cl3 |
0.0000 |
2.2909 |
-0.7093 |
|
-0.7070 |
-0.0565 |
2.2909 |
| Cl4 |
0.0000 |
-2.2909 |
-0.7093 |
|
-0.7070 |
-0.0565 |
-2.2909 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
Cl3 |
Cl4 |
| S1 |
| 1.9793 |
2.1931 |
3.4533 |
| S2 |
1.9793 |
| 3.4533 |
2.1931 |
| Cl3 |
2.1931 |
3.4533 |
| 4.5817 |
| Cl4 |
3.4533 |
2.1931 |
4.5817 |
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Maximum atom distance is 4.5817Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
Cl4 |
111.614 |
|
S2 |
S1 |
Cl3 |
111.614 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.