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 Al(CH3)3 (trimethyl aluminum) 1A' C3H

1910171554
InChI=1S/3CH3.Al/h3*1H3; INChIKey=JLTRXTDYQLMHGR-UHFFFAOYSA-N

wB97X-D/3-21G*


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
C2 0.0000 1.9727 0.0000   1.3071 -1.4775 0.0000
C3 -1.7084 -0.9864 0.0000   0.6260 1.8708 0.0000
C4 1.7084 -0.9864 0.0000   -1.9331 -0.3933 0.0000
H5 -1.0123 2.3960 0.0000   2.3458 -1.1238 0.0000
H6 -1.5689 -2.0747 0.0000   -0.1996 2.5934 0.0000
H7 2.5811 -0.3213 0.0000   -2.1461 -1.4696 0.0000
H8 0.5297 2.3643 0.8812   1.1698 -2.1218 0.8812
H9 0.5297 2.3643 -0.8812   1.1698 -2.1218 -0.8812
H10 -2.3124 -0.7234 0.8812   1.2526 2.0740 0.8812
H11 -2.3124 -0.7234 -0.8812   1.2526 2.0740 -0.8812
H12 1.7827 -1.6409 0.8812   -2.4224 0.0478 0.8812
H13 1.7827 -1.6409 -0.8812   -2.4224 0.0478 -0.8812
Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al1 1.9727 1.9727 1.9727 2.6011 2.6011 2.6011 2.5782 2.5782 2.5782 2.5782 2.5782 2.5782
C2 1.9727 3.4168 3.4168 1.0972 4.3408 3.4533 1.1002 1.1002 3.6596 3.6596 4.1246 4.1246
C3 1.9727 3.4168 3.4168 3.4533 1.0972 4.3408 4.1246 4.1246 1.1002 1.1002 3.6596 3.6596
C4 1.9727 3.4168 3.4168 4.3408 3.4532 1.0972 3.6596 3.6596 4.1246 4.1246 1.1002 1.1002
H5 2.6011 1.0972 3.4533 4.3408 4.5052 4.5052 1.7763 1.7763 3.4925 3.4925 4.9885 4.9885
H6 2.6011 4.3408 1.0972 3.4532 4.5052 4.5052 4.9885 4.9885 1.7763 1.7763 3.4925 3.4925
H7 2.6011 3.4533 4.3408 1.0972 4.5052 4.5052 3.4925 3.4925 4.9885 4.9885 1.7763 1.7763
H8 2.5782 1.1002 4.1246 3.6596 1.7763 4.9885 3.4925 1.7624 4.1966 4.5517 4.1966 4.5517
H9 2.5782 1.1002 4.1246 3.6596 1.7763 4.9885 3.4925 1.7624 4.5517 4.1966 4.5517 4.1966
H10 2.5782 3.6596 1.1002 4.1246 3.4925 1.7763 4.9885 4.1966 4.5517 1.7624 4.1966 4.5517
H11 2.5782 3.6596 1.1002 4.1246 3.4925 1.7763 4.9885 4.5517 4.1966 1.7624 4.5517 4.1966
H12 2.5782 4.1246 3.6596 1.1002 4.9885 3.4925 1.7763 4.1966 4.5517 4.1966 4.5517 1.7624
H13 2.5782 4.1246 3.6596 1.1002 4.9885 3.4925 1.7763 4.5517 4.1966 4.5517 4.1966 1.7624
Maximum atom distance is 4.9885Å between atoms H7 and H10.
picture of trimethyl aluminum
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 Al1 C3 120.000 C2 Al1 C4 120.000
C3 Al1 C4 120.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Al1 C2 H5 112.693 Al1 C2 H8 110.850
Al1 C2 H9 110.850 Al1 C3 H6 112.693
Al1 C3 H10 110.850 Al1 C3 H11 110.850
Al1 C4 H7 112.693 Al1 C4 H12 110.850
Al1 C4 H13 110.850 H5 C2 H8 107.872
H5 C2 H9 107.872 H6 C3 H10 107.872
H6 C3 H11 107.872 H7 C4 H12 107.872
H7 C4 H13 107.872 H8 C2 H9 106.441
H10 C3 H11 106.440 H12 C4 H13 106.440

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