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 H3AlO3 (Aluminum hydroxide) 1A' C3H

1910171554
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 INChIKey=

PBEPBEultrafine/6-31G*


Point group is C3h
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
O2 0.0000 1.7218 0.0000   1.7216 0.0287 0.0000
O3 -1.4912 -0.8609 0.0000   -0.8359 -1.5053 0.0000
O4 1.4912 -0.8609 0.0000   -0.8857 1.4766 0.0000
H5 -0.8709 2.1582 0.0000   2.1724 -0.8347 0.0000
H6 -1.4336 -1.8333 0.0000   -1.8091 -1.4640 0.0000
H7 2.3045 -0.3249 0.0000   -0.3633 2.2987 0.0000
Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al1 1.7218 1.7218 1.7218 2.3273 2.3273 2.3273
O2 1.7218 2.9823 2.9823 0.9741 3.8333 3.0822
O3 1.7218 2.9823 2.9823 3.0822 0.9741 3.8333
O4 1.7218 2.9823 2.9823 3.8333 3.0822 0.9741
H5 2.3273 0.9741 3.0822 3.8333 4.0309 4.0309
H6 2.3273 3.8333 0.9741 3.0822 4.0309 4.0309
H7 2.3273 3.0822 3.8333 0.9741 4.0309 4.0309
Maximum atom distance is 4.0309Å between atoms H6 and H7.
picture of Aluminum hydroxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 Al1 O3 120.000 O2 Al1 O4 120.000
O3 Al1 O4 120.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Al1 O2 H5 116.613 Al1 O3 H6 116.613
Al1 O4 H7 116.613

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.