|
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 SeCl2 (Selenium Dichloride)
1A1 C2V
1910171554
InChI=1S/Cl2Se/c1-3-2 INChIKey=SWAKCLHCWHYEOW-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.6870 |
|
0.6870 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
1.6726 |
-0.6870 |
|
-0.6870 |
0.0000 |
1.6726 |
Cl3 |
0.0000 |
-1.6726 |
-0.6870 |
|
-0.6870 |
0.0000 |
-1.6726 |
Atom - Atom Distances (Å)
|
Se1 |
Cl2 |
Cl3 |
Se1 |
| 2.1645 |
2.1645 |
Cl2 |
2.1645 |
| 3.3452 |
Cl3 |
2.1645 |
3.3452 |
|
Maximum atom distance is 3.3452Å
between atoms Cl2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Se1 |
Cl3 |
101.197 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.