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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 Al2H6 (dialane)
1AG D2H
1910171554
InChI=1S/2Al.6H INChIKey=VRAIHTAYLFXSJJ-UHFFFAOYSA-N
HF/STO-3G
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Al1 |
1.2367 |
0.0000 |
0.0000 |
|
1.2367 |
0.0000 |
0.0000 |
Al2 |
-1.2367 |
0.0000 |
0.0000 |
|
-1.2367 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.0000 |
1.0823 |
|
0.0000 |
0.0000 |
1.0823 |
H4 |
0.0000 |
0.0000 |
-1.0823 |
|
0.0000 |
0.0000 |
-1.0823 |
H5 |
1.8798 |
1.3210 |
0.0000 |
|
1.8798 |
1.3210 |
0.0000 |
H6 |
1.8798 |
-1.3210 |
0.0000 |
|
1.8798 |
-1.3210 |
0.0000 |
H7 |
-1.8798 |
1.3210 |
0.0000 |
|
-1.8798 |
1.3210 |
0.0000 |
H8 |
-1.8798 |
-1.3210 |
0.0000 |
|
-1.8798 |
-1.3210 |
0.0000 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Al1 |
| 2.4733 |
1.6434 |
1.6434 |
1.4692 |
1.4692 |
3.3849 |
3.3849 |
Al2 |
2.4733 |
| 1.6434 |
1.6434 |
3.3849 |
3.3849 |
1.4692 |
1.4692 |
H3 |
1.6434 |
1.6434 |
| 2.1646 |
2.5397 |
2.5397 |
2.5397 |
2.5397 |
H4 |
1.6434 |
1.6434 |
2.1646 |
| 2.5397 |
2.5397 |
2.5397 |
2.5397 |
H5 |
1.4692 |
3.3849 |
2.5397 |
2.5397 |
| 2.6420 |
3.7596 |
4.5951 |
H6 |
1.4692 |
3.3849 |
2.5397 |
2.5397 |
2.6420 |
| 4.5951 |
3.7596 |
H7 |
3.3849 |
1.4692 |
2.5397 |
2.5397 |
3.7596 |
4.5951 |
| 2.6420 |
H8 |
3.3849 |
1.4692 |
2.5397 |
2.5397 |
4.5951 |
3.7596 |
2.6420 |
|
Maximum atom distance is 4.5951Å
between atoms H5 and H8.
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 |
Al1 |
Al2 |
H3 |
41.191 |
|
Al1 |
Al2 |
H4 |
41.191 |
Al1 |
Al2 |
H7 |
115.959 |
|
Al1 |
Al2 |
H8 |
115.959 |
Al1 |
H3 |
Al2 |
97.618 |
|
Al1 |
H4 |
Al2 |
97.618 |
Al2 |
Al1 |
H3 |
41.191 |
|
Al2 |
Al1 |
H4 |
41.191 |
Al2 |
Al1 |
H5 |
115.959 |
|
Al2 |
Al1 |
H6 |
115.959 |
H3 |
Al1 |
H4 |
82.382 |
|
H3 |
Al1 |
H5 |
109.232 |
H3 |
Al1 |
H6 |
109.232 |
|
H3 |
Al2 |
H4 |
82.382 |
H3 |
Al2 |
H7 |
109.232 |
|
H3 |
Al2 |
H8 |
109.232 |
H4 |
Al1 |
H5 |
109.232 |
|
H4 |
Al1 |
H6 |
109.232 |
H4 |
Al2 |
H7 |
109.232 |
|
H4 |
Al2 |
H8 |
109.232 |
H5 |
Al1 |
H6 |
128.082 |
|
H7 |
Al2 |
H8 |
128.082 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.