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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
MP2/6-31G**
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 |
1.9718 |
0.0000 |
|
0.4924 |
-1.9094 |
0.0000 |
| C3 |
-1.7076 |
-0.9859 |
0.0000 |
|
1.4074 |
1.3811 |
0.0000 |
| C4 |
1.7076 |
-0.9859 |
0.0000 |
|
-1.8997 |
0.5283 |
0.0000 |
| H5 |
-0.9995 |
2.4056 |
0.0000 |
|
1.5685 |
-2.0798 |
0.0000 |
| H6 |
-1.5835 |
-2.0684 |
0.0000 |
|
1.0169 |
2.3982 |
0.0000 |
| H7 |
2.5830 |
-0.3372 |
0.0000 |
|
-2.5854 |
-0.3184 |
0.0000 |
| H8 |
0.5277 |
2.3645 |
0.8719 |
|
0.0794 |
-2.4213 |
0.8719 |
| H9 |
0.5277 |
2.3645 |
-0.8719 |
|
0.0794 |
-2.4213 |
-0.8719 |
| H10 |
-2.3115 |
-0.7252 |
0.8719 |
|
2.0572 |
1.2794 |
0.8719 |
| H11 |
-2.3115 |
-0.7252 |
-0.8719 |
|
2.0572 |
1.2794 |
-0.8719 |
| H12 |
1.7838 |
-1.6392 |
0.8719 |
|
-2.1366 |
1.1419 |
0.8719 |
| H13 |
1.7838 |
-1.6392 |
-0.8719 |
|
-2.1366 |
1.1419 |
-0.8719 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9718 |
1.9718 |
1.9718 |
2.6049 |
2.6049 |
2.6049 |
2.5748 |
2.5748 |
2.5748 |
2.5748 |
2.5748 |
2.5748 |
| C2 |
1.9718 |
| 3.4153 |
3.4153 |
1.0895 |
4.3394 |
3.4646 |
1.0922 |
1.0922 |
3.6575 |
3.6575 |
4.1209 |
4.1209 |
| C3 |
1.9718 |
3.4153 |
| 3.4153 |
3.4646 |
1.0895 |
4.3394 |
4.1209 |
4.1209 |
1.0922 |
1.0922 |
3.6575 |
3.6575 |
| C4 |
1.9718 |
3.4153 |
3.4153 |
| 4.3394 |
3.4646 |
1.0895 |
3.6575 |
3.6575 |
4.1209 |
4.1209 |
1.0922 |
1.0922 |
| H5 |
2.6049 |
1.0895 |
3.4646 |
4.3394 |
| 4.5119 |
4.5119 |
1.7590 |
1.7590 |
3.5048 |
3.5048 |
4.9867 |
4.9867 |
| H6 |
2.6049 |
4.3394 |
1.0895 |
3.4646 |
4.5119 |
| 4.5119 |
4.9867 |
4.9867 |
1.7590 |
1.7590 |
3.5048 |
3.5048 |
| H7 |
2.6049 |
3.4646 |
4.3394 |
1.0895 |
4.5119 |
4.5119 |
| 3.5048 |
3.5048 |
4.9867 |
4.9867 |
1.7590 |
1.7590 |
| H8 |
2.5748 |
1.0922 |
4.1209 |
3.6575 |
1.7590 |
4.9867 |
3.5048 |
| 1.7438 |
4.1961 |
4.5440 |
4.1961 |
4.5440 |
| H9 |
2.5748 |
1.0922 |
4.1209 |
3.6575 |
1.7590 |
4.9867 |
3.5048 |
1.7438 |
| 4.5440 |
4.1961 |
4.5440 |
4.1961 |
| H10 |
2.5748 |
3.6575 |
1.0922 |
4.1209 |
3.5048 |
1.7590 |
4.9867 |
4.1961 |
4.5440 |
| 1.7438 |
4.1961 |
4.5440 |
| H11 |
2.5748 |
3.6575 |
1.0922 |
4.1209 |
3.5048 |
1.7590 |
4.9867 |
4.5440 |
4.1961 |
1.7438 |
| 4.5440 |
4.1961 |
| H12 |
2.5748 |
4.1209 |
3.6575 |
1.0922 |
4.9867 |
3.5048 |
1.7590 |
4.1961 |
4.5440 |
4.1961 |
4.5440 |
| 1.7438 |
| H13 |
2.5748 |
4.1209 |
3.6575 |
1.0922 |
4.9867 |
3.5048 |
1.7590 |
4.5440 |
4.1961 |
4.5440 |
4.1961 |
1.7438 |
|
Maximum atom distance is 4.9867Å
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 |
113.460 |
|
Al1 |
C2 |
H8 |
111.070 |
|
Al1 |
C2 |
H9 |
111.070 |
|
Al1 |
C3 |
H6 |
113.460 |
|
Al1 |
C3 |
H10 |
111.070 |
|
Al1 |
C3 |
H11 |
111.070 |
|
Al1 |
C4 |
H7 |
113.460 |
|
Al1 |
C4 |
H12 |
111.070 |
|
Al1 |
C4 |
H13 |
111.070 |
|
H5 |
C2 |
H8 |
107.464 |
|
H5 |
C2 |
H9 |
107.464 |
|
H6 |
C3 |
H10 |
107.464 |
|
H6 |
C3 |
H11 |
107.464 |
|
H7 |
C4 |
H12 |
107.464 |
|
H7 |
C4 |
H13 |
107.464 |
|
H8 |
C2 |
H9 |
105.939 |
|
H10 |
C3 |
H11 |
105.939 |
|
H12 |
C4 |
H13 |
105.939 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.