|
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 AlH3 (aluminum trihydride)
1A1' D3H
1910171554
InChI=1S/Al.3H INChIKey=AZDRQVAHHNSJOQ-UHFFFAOYSA-N
HSEh1PBE/cc-pVTZ
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Al1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
H2 |
0.0000 |
1.5879 |
0.0000 |
|
0.0000 |
1.5879 |
0.0000 |
H3 |
1.3752 |
-0.7940 |
0.0000 |
|
1.3752 |
-0.7940 |
0.0000 |
H4 |
-1.3752 |
-0.7940 |
0.0000 |
|
-1.3752 |
-0.7940 |
0.0000 |
Atom - Atom Distances (Å)
|
Al1 |
H2 |
H3 |
H4 |
Al1 |
| 1.5879 |
1.5879 |
1.5879 |
H2 |
1.5879 |
| 2.7503 |
2.7503 |
H3 |
1.5879 |
2.7503 |
| 2.7503 |
H4 |
1.5879 |
2.7503 |
2.7503 |
|
Maximum atom distance is 2.7503Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Al1 |
H3 |
120.000 |
|
H2 |
Al1 |
H4 |
120.000 |
H3 |
Al1 |
H4 |
120.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.