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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 SO2Cl2 (Sulfuryl chloride)
1A1 C2V
1910171554
InChI=1S/Cl2O2S/c1-5(2,3)4 INChIKey=YBBRCQOCSYXUOC-UHFFFAOYSA-N
B3LYP/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6034 |
|
0.0000 |
0.6034 |
0.0000 |
| O2 |
0.0000 |
1.3847 |
1.3793 |
|
0.0000 |
1.3793 |
1.3847 |
| O3 |
0.0000 |
-1.3847 |
1.3793 |
|
0.0000 |
1.3793 |
-1.3847 |
| Cl4 |
1.7938 |
0.0000 |
-0.9330 |
|
1.7938 |
-0.9330 |
0.0000 |
| Cl5 |
-1.7938 |
0.0000 |
-0.9330 |
|
-1.7938 |
-0.9330 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
Cl4 |
Cl5 |
| S1 |
| 1.5872 |
1.5872 |
2.3618 |
2.3618 |
| O2 |
1.5872 |
| 2.7694 |
3.2375 |
3.2375 |
| O3 |
1.5872 |
2.7694 |
| 3.2375 |
3.2375 |
| Cl4 |
2.3618 |
3.2375 |
3.2375 |
| 3.5875 |
| Cl5 |
2.3618 |
3.2375 |
3.2375 |
3.5875 |
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Maximum atom distance is 3.5875Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.474 |
|
O2 |
S1 |
Cl4 |
108.541 |
|
O2 |
S1 |
Cl5 |
108.541 |
|
O3 |
S1 |
Cl4 |
108.541 |
|
O3 |
S1 |
Cl5 |
108.541 |
|
Cl4 |
S1 |
Cl5 |
98.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.