|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SeOCl2 (selenium oxychloride)
1A' CS
1910171554
InChI=1S/Cl2OSe/c1-4(2)3 INChIKey=LIRMPIXWGWLNND-UHFFFAOYSA-N
MP3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.1065 |
0.3151 |
0.0000 |
|
0.0666 |
0.3080 |
0.1065 |
| O2 |
-0.9051 |
1.6578 |
0.0000 |
|
0.3506 |
1.6203 |
-0.9051 |
| Cl3 |
0.1065 |
-0.7052 |
1.8442 |
|
1.6534 |
-1.0792 |
0.1065 |
| Cl4 |
0.1065 |
-0.7052 |
-1.8442 |
|
-1.9516 |
-0.2993 |
0.1065 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
Cl3 |
Cl4 |
| Se1 |
| 1.6811 |
2.1076 |
2.1076 |
| O2 |
1.6811 |
| 3.1636 |
3.1636 |
| Cl3 |
2.1076 |
3.1636 |
| 3.6884 |
| Cl4 |
2.1076 |
3.1636 |
3.6884 |
|
Maximum atom distance is 3.6884Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
Cl3 |
112.746 |
|
O2 |
Se1 |
Cl4 |
112.746 |
|
Cl3 |
Se1 |
Cl4 |
122.091 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.