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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 SeOCl2 (selenium oxychloride)
1A' CS
1910171554
InChI=1S/Cl2OSe/c1-4(2)3 INChIKey=LIRMPIXWGWLNND-UHFFFAOYSA-N
LSDA/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.1532 |
0.5824 |
0.0000 |
|
0.1872 |
0.5514 |
0.1532 |
| O2 |
-1.3022 |
1.2863 |
0.0000 |
|
0.4135 |
1.2180 |
-1.3022 |
| Cl3 |
0.1532 |
-0.8850 |
1.6813 |
|
1.3076 |
-1.3785 |
0.1532 |
| Cl4 |
0.1532 |
-0.8850 |
-1.6813 |
|
-1.8766 |
-0.2975 |
0.1532 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
Cl3 |
Cl4 |
| Se1 |
| 1.6167 |
2.2316 |
2.2316 |
| O2 |
1.6167 |
| 3.1080 |
3.1080 |
| Cl3 |
2.2316 |
3.1080 |
| 3.3627 |
| Cl4 |
2.2316 |
3.1080 |
3.3627 |
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Maximum atom distance is 3.3627Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
Cl3 |
106.637 |
|
O2 |
Se1 |
Cl4 |
106.637 |
|
Cl3 |
Se1 |
Cl4 |
97.775 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.