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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
B3LYP/6-311G*
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 |
1.9723 |
0.0000 |
|
1.9505 |
-0.2920 |
0.0000 |
| C3 |
-1.7080 |
-0.9861 |
0.0000 |
|
-1.2281 |
-1.5432 |
0.0000 |
| C4 |
1.7080 |
-0.9861 |
0.0000 |
|
-0.7224 |
1.8352 |
0.0000 |
| H5 |
-1.0017 |
2.4133 |
0.0000 |
|
2.2384 |
-1.3480 |
0.0000 |
| H6 |
-1.5891 |
-2.0742 |
0.0000 |
|
-2.2866 |
-1.2645 |
0.0000 |
| H7 |
2.5908 |
-0.3391 |
0.0000 |
|
0.0482 |
2.6125 |
0.0000 |
| H8 |
0.5283 |
2.3768 |
0.8727 |
|
2.4289 |
0.1706 |
0.8727 |
| H9 |
0.5283 |
2.3768 |
-0.8727 |
|
2.4289 |
0.1706 |
-0.8727 |
| H10 |
-2.3226 |
-0.7309 |
0.8727 |
|
-1.0667 |
-2.1888 |
0.8727 |
| H11 |
-2.3226 |
-0.7309 |
-0.8727 |
|
-1.0667 |
-2.1888 |
-0.8727 |
| H12 |
1.7942 |
-1.6460 |
0.8727 |
|
-1.3622 |
2.0182 |
0.8727 |
| H13 |
1.7942 |
-1.6460 |
-0.8727 |
|
-1.3622 |
2.0182 |
-0.8727 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9723 |
1.9723 |
1.9723 |
2.6129 |
2.6129 |
2.6129 |
2.5865 |
2.5865 |
2.5865 |
2.5865 |
2.5865 |
2.5865 |
| C2 |
1.9723 |
| 3.4161 |
3.4161 |
1.0945 |
4.3473 |
3.4720 |
1.0974 |
1.0974 |
3.6692 |
3.6692 |
4.1319 |
4.1319 |
| C3 |
1.9723 |
3.4161 |
| 3.4161 |
3.4720 |
1.0945 |
4.3473 |
4.1319 |
4.1319 |
1.0974 |
1.0974 |
3.6692 |
3.6692 |
| C4 |
1.9723 |
3.4161 |
3.4161 |
| 4.3473 |
3.4720 |
1.0945 |
3.6692 |
3.6692 |
4.1319 |
4.1319 |
1.0974 |
1.0974 |
| H5 |
2.6129 |
1.0945 |
3.4720 |
4.3473 |
| 4.5257 |
4.5257 |
1.7618 |
1.7618 |
3.5202 |
3.5202 |
5.0056 |
5.0056 |
| H6 |
2.6129 |
4.3473 |
1.0945 |
3.4720 |
4.5257 |
| 4.5257 |
5.0056 |
5.0056 |
1.7618 |
1.7618 |
3.5202 |
3.5202 |
| H7 |
2.6129 |
3.4720 |
4.3473 |
1.0945 |
4.5257 |
4.5257 |
| 3.5202 |
3.5202 |
5.0056 |
5.0056 |
1.7618 |
1.7618 |
| H8 |
2.5865 |
1.0974 |
4.1319 |
3.6692 |
1.7618 |
5.0056 |
3.5202 |
| 1.7454 |
4.2173 |
4.5642 |
4.2173 |
4.5642 |
| H9 |
2.5865 |
1.0974 |
4.1319 |
3.6692 |
1.7618 |
5.0056 |
3.5202 |
1.7454 |
| 4.5642 |
4.2173 |
4.5642 |
4.2173 |
| H10 |
2.5865 |
3.6692 |
1.0974 |
4.1319 |
3.5202 |
1.7618 |
5.0056 |
4.2173 |
4.5642 |
| 1.7454 |
4.2173 |
4.5642 |
| H11 |
2.5865 |
3.6692 |
1.0974 |
4.1319 |
3.5202 |
1.7618 |
5.0056 |
4.5642 |
4.2173 |
1.7454 |
| 4.5642 |
4.2173 |
| H12 |
2.5865 |
4.1319 |
3.6692 |
1.0974 |
5.0056 |
3.5202 |
1.7618 |
4.2173 |
4.5642 |
4.2173 |
4.5642 |
| 1.7454 |
| H13 |
2.5865 |
4.1319 |
3.6692 |
1.0974 |
5.0056 |
3.5202 |
1.7618 |
4.5642 |
4.2173 |
4.5642 |
4.2173 |
1.7454 |
|
Maximum atom distance is 5.0056Å
between atoms H6 and H8.
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 |
113.762 |
|
Al1 |
C2 |
H8 |
111.633 |
|
Al1 |
C2 |
H9 |
111.633 |
|
Al1 |
C3 |
H6 |
113.762 |
|
Al1 |
C3 |
H10 |
111.633 |
|
Al1 |
C3 |
H11 |
111.633 |
|
Al1 |
C4 |
H7 |
113.762 |
|
Al1 |
C4 |
H12 |
111.633 |
|
Al1 |
C4 |
H13 |
111.633 |
|
H5 |
C2 |
H8 |
106.981 |
|
H5 |
C2 |
H9 |
106.981 |
|
H6 |
C3 |
H10 |
106.981 |
|
H6 |
C3 |
H11 |
106.981 |
|
H7 |
C4 |
H12 |
106.981 |
|
H7 |
C4 |
H13 |
106.981 |
|
H8 |
C2 |
H9 |
105.347 |
|
H10 |
C3 |
H11 |
105.347 |
|
H12 |
C4 |
H13 |
105.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.