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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
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.1530 |
0.5764 |
0.0000 |
|
0.1826 |
0.5467 |
0.1530 |
| O2 |
-1.3004 |
1.2654 |
0.0000 |
|
0.4009 |
1.2002 |
-1.3004 |
| Cl3 |
0.1530 |
-0.8742 |
1.6812 |
|
1.3176 |
-1.3618 |
0.1530 |
| Cl4 |
0.1530 |
-0.8742 |
-1.6812 |
|
-1.8716 |
-0.2964 |
0.1530 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
Cl3 |
Cl4 |
| Se1 |
| 1.6084 |
2.2205 |
2.2205 |
| O2 |
1.6084 |
| 3.0849 |
3.0849 |
| Cl3 |
2.2205 |
3.0849 |
| 3.3625 |
| Cl4 |
2.2205 |
3.0849 |
3.3625 |
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Maximum atom distance is 3.3625Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
Cl3 |
106.249 |
|
O2 |
Se1 |
Cl4 |
106.249 |
|
Cl3 |
Se1 |
Cl4 |
98.424 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.