|
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 AsCl3 (Arsenous trichloride)
1A1 C3V
1910171554
1S/AsCl3/c2-1(3)4 INChIKey=OEYOHULQRFXULB-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
As1 |
0.0000 |
0.0000 |
0.6384 |
|
0.0000 |
0.0000 |
0.6384 |
Cl2 |
0.0000 |
1.9306 |
-0.4131 |
|
0.0000 |
1.9306 |
-0.4131 |
Cl3 |
1.6720 |
-0.9653 |
-0.4131 |
|
1.6720 |
-0.9653 |
-0.4131 |
Cl4 |
-1.6720 |
-0.9653 |
-0.4131 |
|
-1.6720 |
-0.9653 |
-0.4131 |
Atom - Atom Distances (Å)
|
As1 |
Cl2 |
Cl3 |
Cl4 |
As1 |
| 2.1984 |
2.1984 |
2.1984 |
Cl2 |
2.1984 |
| 3.3440 |
3.3440 |
Cl3 |
2.1984 |
3.3440 |
| 3.3440 |
Cl4 |
2.1984 |
3.3440 |
3.3440 |
|
Maximum atom distance is 3.3440Å
between atoms Cl2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
As1 |
Cl3 |
99.024 |
|
Cl2 |
As1 |
Cl4 |
99.024 |
Cl3 |
As1 |
Cl4 |
99.024 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.