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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 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.
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.