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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
PBEPBE/6-31+G**
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 |
1.9807 |
0.0000 |
|
1.9748 |
-0.1526 |
0.0000 |
| C3 |
-1.7153 |
-0.9903 |
0.0000 |
|
-1.1195 |
-1.6339 |
0.0000 |
| C4 |
1.7153 |
-0.9903 |
0.0000 |
|
-0.8553 |
1.7865 |
0.0000 |
| H5 |
-1.0133 |
2.4168 |
0.0000 |
|
2.3316 |
-1.1964 |
0.0000 |
| H6 |
-1.5864 |
-2.0859 |
0.0000 |
|
-2.2019 |
-1.4210 |
0.0000 |
| H7 |
2.5997 |
-0.3309 |
0.0000 |
|
-0.1297 |
2.6174 |
0.0000 |
| H8 |
0.5357 |
2.3772 |
0.8827 |
|
2.4114 |
0.3510 |
0.8827 |
| H9 |
0.5357 |
2.3772 |
-0.8827 |
|
2.4114 |
0.3510 |
-0.8827 |
| H10 |
-2.3266 |
-0.7246 |
0.8827 |
|
-0.9017 |
-2.2639 |
0.8827 |
| H11 |
-2.3266 |
-0.7246 |
-0.8827 |
|
-0.9017 |
-2.2639 |
-0.8827 |
| H12 |
1.7909 |
-1.6526 |
0.8827 |
|
-1.5097 |
1.9128 |
0.8827 |
| H13 |
1.7909 |
-1.6526 |
-0.8827 |
|
-1.5097 |
1.9128 |
-0.8827 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9807 |
1.9807 |
1.9807 |
2.6206 |
2.6206 |
2.6206 |
2.5918 |
2.5918 |
2.5918 |
2.5918 |
2.5918 |
2.5918 |
| C2 |
1.9807 |
| 3.4307 |
3.4307 |
1.1031 |
4.3651 |
3.4787 |
1.1061 |
1.1061 |
3.6757 |
3.6757 |
4.1457 |
4.1457 |
| C3 |
1.9807 |
3.4307 |
| 3.4307 |
3.4787 |
1.1031 |
4.3651 |
4.1457 |
4.1457 |
1.1061 |
1.1061 |
3.6757 |
3.6757 |
| C4 |
1.9807 |
3.4307 |
3.4307 |
| 4.3651 |
3.4787 |
1.1031 |
3.6757 |
3.6757 |
4.1457 |
4.1457 |
1.1061 |
1.1061 |
| H5 |
2.6206 |
1.1031 |
3.4787 |
4.3651 |
| 4.5391 |
4.5391 |
1.7833 |
1.7833 |
3.5175 |
3.5175 |
5.0202 |
5.0202 |
| H6 |
2.6206 |
4.3651 |
1.1031 |
3.4787 |
4.5391 |
| 4.5391 |
5.0202 |
5.0202 |
1.7833 |
1.7833 |
3.5175 |
3.5175 |
| H7 |
2.6206 |
3.4787 |
4.3651 |
1.1031 |
4.5391 |
4.5391 |
| 3.5175 |
3.5175 |
5.0202 |
5.0202 |
1.7833 |
1.7833 |
| H8 |
2.5918 |
1.1061 |
4.1457 |
3.6757 |
1.7833 |
5.0202 |
3.5175 |
| 1.7654 |
4.2207 |
4.5750 |
4.2207 |
4.5750 |
| H9 |
2.5918 |
1.1061 |
4.1457 |
3.6757 |
1.7833 |
5.0202 |
3.5175 |
1.7654 |
| 4.5750 |
4.2207 |
4.5750 |
4.2207 |
| H10 |
2.5918 |
3.6757 |
1.1061 |
4.1457 |
3.5175 |
1.7833 |
5.0202 |
4.2207 |
4.5750 |
| 1.7654 |
4.2207 |
4.5750 |
| H11 |
2.5918 |
3.6757 |
1.1061 |
4.1457 |
3.5175 |
1.7833 |
5.0202 |
4.5750 |
4.2207 |
1.7654 |
| 4.5750 |
4.2207 |
| H12 |
2.5918 |
4.1457 |
3.6757 |
1.1061 |
5.0202 |
3.5175 |
1.7833 |
4.2207 |
4.5750 |
4.2207 |
4.5750 |
| 1.7654 |
| H13 |
2.5918 |
4.1457 |
3.6757 |
1.1061 |
5.0202 |
3.5175 |
1.7833 |
4.5750 |
4.2207 |
4.5750 |
4.2207 |
1.7654 |
|
Maximum atom distance is 5.0202Å
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 |
113.288 |
|
Al1 |
C2 |
H8 |
111.007 |
|
Al1 |
C2 |
H9 |
111.007 |
|
Al1 |
C3 |
H6 |
113.288 |
|
Al1 |
C3 |
H10 |
111.007 |
|
Al1 |
C3 |
H11 |
111.007 |
|
Al1 |
C4 |
H7 |
113.288 |
|
Al1 |
C4 |
H12 |
111.007 |
|
Al1 |
C4 |
H13 |
111.007 |
|
H5 |
C2 |
H8 |
107.648 |
|
H5 |
C2 |
H9 |
107.648 |
|
H6 |
C3 |
H10 |
107.648 |
|
H6 |
C3 |
H11 |
107.648 |
|
H7 |
C4 |
H12 |
107.648 |
|
H7 |
C4 |
H13 |
107.648 |
|
H8 |
C2 |
H9 |
105.890 |
|
H10 |
C3 |
H11 |
105.890 |
|
H12 |
C4 |
H13 |
105.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.