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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
B3LYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.6218 |
0.7607 |
0.7397 |
|
0.8101 |
0.5268 |
0.7607 |
| S2 |
-0.6218 |
-0.7607 |
0.7397 |
|
0.6583 |
-0.7074 |
-0.7607 |
| Cl3 |
0.0000 |
2.1574 |
-0.6962 |
|
-0.6910 |
0.0850 |
2.1574 |
| Cl4 |
0.0000 |
-2.1574 |
-0.6962 |
|
-0.6910 |
0.0850 |
-2.1574 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
Cl3 |
Cl4 |
| S1 |
| 1.9649 |
2.0974 |
3.3111 |
| S2 |
1.9649 |
| 3.3111 |
2.0974 |
| Cl3 |
2.0974 |
3.3111 |
| 4.3148 |
| Cl4 |
3.3111 |
2.0974 |
4.3148 |
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Maximum atom distance is 4.3148Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
Cl4 |
109.147 |
|
S2 |
S1 |
Cl3 |
109.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.