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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
mPW1PW91/aug-cc-pVDZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.4574 |
0.8731 |
0.7450 |
|
0.7969 |
0.3594 |
0.8731 |
S2 |
-0.4574 |
-0.8731 |
0.7450 |
|
0.6811 |
-0.5481 |
-0.8731 |
Cl3 |
-0.4574 |
2.0839 |
-0.7012 |
|
-0.7535 |
-0.3649 |
2.0839 |
Cl4 |
0.4574 |
-2.0839 |
-0.7012 |
|
-0.6376 |
0.5425 |
-2.0839 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
Cl3 |
Cl4 |
S1 |
| 1.9714 |
2.0963 |
3.2917 |
S2 |
1.9714 |
| 3.2917 |
2.0963 |
Cl3 |
2.0963 |
3.2917 |
| 4.2670 |
Cl4 |
3.2917 |
2.0963 |
4.2670 |
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Maximum atom distance is 4.2670Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
Cl4 |
108.006 |
|
S2 |
S1 |
Cl3 |
108.006 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.