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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
QCISD(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.1571 |
0.5955 |
0.0000 |
|
0.1406 |
0.5787 |
0.1571 |
| O2 |
-1.3350 |
1.2458 |
0.0000 |
|
0.2941 |
1.2106 |
-1.3350 |
| Cl3 |
0.1571 |
-0.8887 |
1.6729 |
|
1.4159 |
-1.2585 |
0.1571 |
| Cl4 |
0.1571 |
-0.8887 |
-1.6729 |
|
-1.8354 |
-0.4686 |
0.1571 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
Cl3 |
Cl4 |
| Se1 |
| 1.6277 |
2.2364 |
2.2364 |
| O2 |
1.6277 |
| 3.0954 |
3.0954 |
| Cl3 |
2.2364 |
3.0954 |
| 3.3459 |
| Cl4 |
2.2364 |
3.0954 |
3.3459 |
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Maximum atom distance is 3.3459Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
Cl3 |
105.376 |
|
O2 |
Se1 |
Cl4 |
105.376 |
|
Cl3 |
Se1 |
Cl4 |
96.842 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.