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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/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 |
1.9855 |
0.0000 |
|
0.0651 |
-1.9844 |
0.0000 |
| C3 |
-1.7195 |
-0.9927 |
0.0000 |
|
1.6860 |
1.0486 |
0.0000 |
| C4 |
1.7195 |
-0.9927 |
0.0000 |
|
-1.7511 |
0.9358 |
0.0000 |
| H5 |
-1.0194 |
2.4137 |
0.0000 |
|
1.0980 |
-2.3790 |
0.0000 |
| H6 |
-1.5807 |
-2.0897 |
0.0000 |
|
1.5113 |
2.1404 |
0.0000 |
| H7 |
2.6000 |
-0.3241 |
0.0000 |
|
-2.6093 |
0.2386 |
0.0000 |
| H8 |
0.5361 |
2.3782 |
0.8880 |
|
-0.4578 |
-2.3945 |
0.8880 |
| H9 |
0.5361 |
2.3782 |
-0.8880 |
|
-0.4578 |
-2.3945 |
-0.8880 |
| H10 |
-2.3276 |
-0.7248 |
0.8880 |
|
2.3026 |
0.8008 |
0.8880 |
| H11 |
-2.3276 |
-0.7248 |
-0.8880 |
|
2.3026 |
0.8008 |
-0.8880 |
| H12 |
1.7915 |
-1.6533 |
0.8880 |
|
-1.8448 |
1.5937 |
0.8880 |
| H13 |
1.7915 |
-1.6533 |
-0.8880 |
|
-1.8448 |
1.5937 |
-0.8880 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9855 |
1.9855 |
1.9855 |
2.6202 |
2.6202 |
2.6202 |
2.5945 |
2.5945 |
2.5945 |
2.5945 |
2.5945 |
2.5945 |
| C2 |
1.9855 |
| 3.4390 |
3.4390 |
1.1057 |
4.3710 |
3.4777 |
1.1091 |
1.1091 |
3.6813 |
3.6813 |
4.1520 |
4.1520 |
| C3 |
1.9855 |
3.4390 |
| 3.4390 |
3.4777 |
1.1057 |
4.3710 |
4.1520 |
4.1520 |
1.1091 |
1.1091 |
3.6813 |
3.6813 |
| C4 |
1.9855 |
3.4390 |
3.4390 |
| 4.3710 |
3.4777 |
1.1057 |
3.6813 |
3.6813 |
4.1520 |
4.1520 |
1.1091 |
1.1091 |
| H5 |
2.6202 |
1.1057 |
3.4777 |
4.3710 |
| 4.5382 |
4.5382 |
1.7914 |
1.7914 |
3.5144 |
3.5144 |
5.0230 |
5.0230 |
| H6 |
2.6202 |
4.3710 |
1.1057 |
3.4777 |
4.5382 |
| 4.5382 |
5.0230 |
5.0230 |
1.7914 |
1.7914 |
3.5144 |
3.5144 |
| H7 |
2.6202 |
3.4777 |
4.3710 |
1.1057 |
4.5382 |
4.5382 |
| 3.5144 |
3.5144 |
5.0230 |
5.0230 |
1.7914 |
1.7914 |
| H8 |
2.5945 |
1.1091 |
4.1520 |
3.6813 |
1.7914 |
5.0230 |
3.5144 |
| 1.7761 |
4.2224 |
4.5808 |
4.2224 |
4.5808 |
| H9 |
2.5945 |
1.1091 |
4.1520 |
3.6813 |
1.7914 |
5.0230 |
3.5144 |
1.7761 |
| 4.5808 |
4.2224 |
4.5808 |
4.2224 |
| H10 |
2.5945 |
3.6813 |
1.1091 |
4.1520 |
3.5144 |
1.7914 |
5.0230 |
4.2224 |
4.5808 |
| 1.7761 |
4.2224 |
4.5808 |
| H11 |
2.5945 |
3.6813 |
1.1091 |
4.1520 |
3.5144 |
1.7914 |
5.0230 |
4.5808 |
4.2224 |
1.7761 |
| 4.5808 |
4.2224 |
| H12 |
2.5945 |
4.1520 |
3.6813 |
1.1091 |
5.0230 |
3.5144 |
1.7914 |
4.2224 |
4.5808 |
4.2224 |
4.5808 |
| 1.7761 |
| H13 |
2.5945 |
4.1520 |
3.6813 |
1.1091 |
5.0230 |
3.5144 |
1.7914 |
4.5808 |
4.2224 |
4.5808 |
4.2224 |
1.7761 |
|
Maximum atom distance is 5.0230Å
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 |
112.788 |
|
Al1 |
C2 |
H8 |
110.734 |
|
Al1 |
C2 |
H9 |
110.734 |
|
Al1 |
C3 |
H6 |
112.788 |
|
Al1 |
C3 |
H10 |
110.734 |
|
Al1 |
C3 |
H11 |
110.734 |
|
Al1 |
C4 |
H7 |
112.788 |
|
Al1 |
C4 |
H12 |
110.734 |
|
Al1 |
C4 |
H13 |
110.734 |
|
H5 |
C2 |
H8 |
107.967 |
|
H5 |
C2 |
H9 |
107.967 |
|
H6 |
C3 |
H10 |
107.967 |
|
H6 |
C3 |
H11 |
107.967 |
|
H7 |
C4 |
H12 |
107.967 |
|
H7 |
C4 |
H13 |
107.967 |
|
H8 |
C2 |
H9 |
106.387 |
|
H10 |
C3 |
H11 |
106.387 |
|
H12 |
C4 |
H13 |
106.387 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.