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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.1534 |
0.5862 |
0.0000 |
|
0.1850 |
0.5562 |
0.1534 |
| O2 |
-1.3037 |
1.2594 |
0.0000 |
|
0.3975 |
1.1951 |
-1.3037 |
| Cl3 |
0.1534 |
-0.8825 |
1.6791 |
|
1.3147 |
-1.3674 |
0.1534 |
| Cl4 |
0.1534 |
-0.8825 |
-1.6791 |
|
-1.8718 |
-0.3075 |
0.1534 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
Cl3 |
Cl4 |
| Se1 |
| 1.6051 |
2.2308 |
2.2308 |
| O2 |
1.6051 |
| 3.0871 |
3.0871 |
| Cl3 |
2.2308 |
3.0871 |
| 3.3581 |
| Cl4 |
2.2308 |
3.0871 |
3.3581 |
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Maximum atom distance is 3.3581Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
Cl3 |
106.031 |
|
O2 |
Se1 |
Cl4 |
106.031 |
|
Cl3 |
Se1 |
Cl4 |
97.645 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.