return to home page 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 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.
picture of dialane
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.