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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/LANL2DZ
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 |
1.9853 |
0.0000 |
|
0.1185 |
-1.9817 |
0.0000 |
| C3 |
-1.7193 |
-0.9926 |
0.0000 |
|
1.6570 |
1.0935 |
0.0000 |
| C4 |
1.7193 |
-0.9926 |
0.0000 |
|
-1.7755 |
0.8883 |
0.0000 |
| H5 |
-1.0137 |
2.4096 |
0.0000 |
|
1.1556 |
-2.3448 |
0.0000 |
| H6 |
-1.5799 |
-2.0826 |
0.0000 |
|
1.4528 |
2.1732 |
0.0000 |
| H7 |
2.5936 |
-0.3269 |
0.0000 |
|
-2.6085 |
0.1716 |
0.0000 |
| H8 |
0.5279 |
2.3853 |
0.8809 |
|
-0.3846 |
-2.4125 |
0.8809 |
| H9 |
0.5279 |
2.3853 |
-0.8809 |
|
-0.3846 |
-2.4125 |
-0.8809 |
| H10 |
-2.3297 |
-0.7355 |
0.8809 |
|
2.2816 |
0.8732 |
0.8809 |
| H11 |
-2.3297 |
-0.7355 |
-0.8809 |
|
2.2816 |
0.8732 |
-0.8809 |
| H12 |
1.8018 |
-1.6498 |
0.8809 |
|
-1.8970 |
1.5394 |
0.8809 |
| H13 |
1.8018 |
-1.6498 |
-0.8809 |
|
-1.8970 |
1.5394 |
-0.8809 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9853 |
1.9853 |
1.9853 |
2.6141 |
2.6141 |
2.6141 |
2.5970 |
2.5970 |
2.5970 |
2.5970 |
2.5970 |
2.5970 |
| C2 |
1.9853 |
| 3.4386 |
3.4386 |
1.0989 |
4.3640 |
3.4746 |
1.1021 |
1.1021 |
3.6886 |
3.6886 |
4.1517 |
4.1517 |
| C3 |
1.9853 |
3.4386 |
| 3.4386 |
3.4746 |
1.0989 |
4.3640 |
4.1517 |
4.1517 |
1.1021 |
1.1021 |
3.6886 |
3.6886 |
| C4 |
1.9853 |
3.4386 |
3.4386 |
| 4.3640 |
3.4746 |
1.0989 |
3.6886 |
3.6886 |
4.1517 |
4.1517 |
1.1021 |
1.1021 |
| H5 |
2.6141 |
1.0989 |
3.4746 |
4.3640 |
| 4.5278 |
4.5278 |
1.7757 |
1.7757 |
3.5212 |
3.5212 |
5.0181 |
5.0181 |
| H6 |
2.6141 |
4.3640 |
1.0989 |
3.4746 |
4.5278 |
| 4.5278 |
5.0181 |
5.0181 |
1.7757 |
1.7757 |
3.5212 |
3.5212 |
| H7 |
2.6141 |
3.4746 |
4.3640 |
1.0989 |
4.5278 |
4.5278 |
| 3.5212 |
3.5212 |
5.0181 |
5.0181 |
1.7757 |
1.7757 |
| H8 |
2.5970 |
1.1021 |
4.1517 |
3.6886 |
1.7757 |
5.0181 |
3.5212 |
| 1.7618 |
4.2314 |
4.5835 |
4.2314 |
4.5835 |
| H9 |
2.5970 |
1.1021 |
4.1517 |
3.6886 |
1.7757 |
5.0181 |
3.5212 |
1.7618 |
| 4.5835 |
4.2314 |
4.5835 |
4.2314 |
| H10 |
2.5970 |
3.6886 |
1.1021 |
4.1517 |
3.5212 |
1.7757 |
5.0181 |
4.2314 |
4.5835 |
| 1.7618 |
4.2314 |
4.5835 |
| H11 |
2.5970 |
3.6886 |
1.1021 |
4.1517 |
3.5212 |
1.7757 |
5.0181 |
4.5835 |
4.2314 |
1.7618 |
| 4.5835 |
4.2314 |
| H12 |
2.5970 |
4.1517 |
3.6886 |
1.1021 |
5.0181 |
3.5212 |
1.7757 |
4.2314 |
4.5835 |
4.2314 |
4.5835 |
| 1.7618 |
| H13 |
2.5970 |
4.1517 |
3.6886 |
1.1021 |
5.0181 |
3.5212 |
1.7757 |
4.5835 |
4.2314 |
4.5835 |
4.2314 |
1.7618 |
|
Maximum atom distance is 5.0181Å
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 |
112.713 |
|
Al1 |
C2 |
H8 |
111.281 |
|
Al1 |
C2 |
H9 |
111.281 |
|
Al1 |
C3 |
H6 |
112.713 |
|
Al1 |
C3 |
H10 |
111.281 |
|
Al1 |
C3 |
H11 |
111.281 |
|
Al1 |
C4 |
H7 |
112.713 |
|
Al1 |
C4 |
H12 |
111.281 |
|
Al1 |
C4 |
H13 |
111.281 |
|
H5 |
C2 |
H8 |
107.561 |
|
H5 |
C2 |
H9 |
107.561 |
|
H6 |
C3 |
H10 |
107.561 |
|
H6 |
C3 |
H11 |
107.561 |
|
H7 |
C4 |
H12 |
107.561 |
|
H7 |
C4 |
H13 |
107.561 |
|
H8 |
C2 |
H9 |
106.121 |
|
H10 |
C3 |
H11 |
106.121 |
|
H12 |
C4 |
H13 |
106.121 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.