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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
HSEh1PBE/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 |
1.9691 |
0.0000 |
|
1.9232 |
-0.4223 |
0.0000 |
| C3 |
-1.7053 |
-0.9845 |
0.0000 |
|
-1.3273 |
-1.4544 |
0.0000 |
| C4 |
1.7053 |
-0.9845 |
0.0000 |
|
-0.5959 |
1.8767 |
0.0000 |
| H5 |
-1.0063 |
2.4015 |
0.0000 |
|
2.1298 |
-1.4980 |
0.0000 |
| H6 |
-1.5766 |
-2.0722 |
0.0000 |
|
-2.3621 |
-1.0954 |
0.0000 |
| H7 |
2.5829 |
-0.3292 |
0.0000 |
|
0.2324 |
2.5934 |
0.0000 |
| H8 |
0.5312 |
2.3630 |
0.8767 |
|
2.4220 |
0.0121 |
0.8767 |
| H9 |
0.5312 |
2.3630 |
-0.8767 |
|
2.4220 |
0.0121 |
-0.8767 |
| H10 |
-2.3120 |
-0.7215 |
0.8767 |
|
-1.2005 |
-2.1035 |
0.8767 |
| H11 |
-2.3120 |
-0.7215 |
-0.8767 |
|
-1.2005 |
-2.1035 |
-0.8767 |
| H12 |
1.7808 |
-1.6415 |
0.8767 |
|
-1.2214 |
2.0914 |
0.8767 |
| H13 |
1.7808 |
-1.6415 |
-0.8767 |
|
-1.2214 |
2.0914 |
-0.8767 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9691 |
1.9691 |
1.9691 |
2.6038 |
2.6038 |
2.6038 |
2.5758 |
2.5758 |
2.5758 |
2.5758 |
2.5758 |
2.5758 |
| C2 |
1.9691 |
| 3.4105 |
3.4105 |
1.0953 |
4.3379 |
3.4574 |
1.0982 |
1.0982 |
3.6542 |
3.6542 |
4.1202 |
4.1202 |
| C3 |
1.9691 |
3.4105 |
| 3.4105 |
3.4574 |
1.0953 |
4.3379 |
4.1202 |
4.1202 |
1.0982 |
1.0982 |
3.6542 |
3.6542 |
| C4 |
1.9691 |
3.4105 |
3.4105 |
| 4.3379 |
3.4574 |
1.0953 |
3.6542 |
3.6542 |
4.1202 |
4.1202 |
1.0982 |
1.0982 |
| H5 |
2.6038 |
1.0953 |
3.4574 |
4.3379 |
| 4.5099 |
4.5099 |
1.7703 |
1.7703 |
3.4966 |
3.4966 |
4.9883 |
4.9883 |
| H6 |
2.6038 |
4.3379 |
1.0953 |
3.4574 |
4.5099 |
| 4.5099 |
4.9883 |
4.9883 |
1.7703 |
1.7703 |
3.4966 |
3.4966 |
| H7 |
2.6038 |
3.4574 |
4.3379 |
1.0953 |
4.5099 |
4.5099 |
| 3.4966 |
3.4966 |
4.9883 |
4.9883 |
1.7703 |
1.7703 |
| H8 |
2.5758 |
1.0982 |
4.1202 |
3.6542 |
1.7703 |
4.9883 |
3.4966 |
| 1.7534 |
4.1950 |
4.5467 |
4.1950 |
4.5467 |
| H9 |
2.5758 |
1.0982 |
4.1202 |
3.6542 |
1.7703 |
4.9883 |
3.4966 |
1.7534 |
| 4.5467 |
4.1950 |
4.5467 |
4.1950 |
| H10 |
2.5758 |
3.6542 |
1.0982 |
4.1202 |
3.4966 |
1.7703 |
4.9883 |
4.1950 |
4.5467 |
| 1.7534 |
4.1950 |
4.5467 |
| H11 |
2.5758 |
3.6542 |
1.0982 |
4.1202 |
3.4966 |
1.7703 |
4.9883 |
4.5467 |
4.1950 |
1.7534 |
| 4.5467 |
4.1950 |
| H12 |
2.5758 |
4.1202 |
3.6542 |
1.0982 |
4.9883 |
3.4966 |
1.7703 |
4.1950 |
4.5467 |
4.1950 |
4.5467 |
| 1.7534 |
| H13 |
2.5758 |
4.1202 |
3.6542 |
1.0982 |
4.9883 |
3.4966 |
1.7703 |
4.5467 |
4.1950 |
4.5467 |
4.1950 |
1.7534 |
|
Maximum atom distance is 4.9883Å
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 |
113.252 |
|
Al1 |
C2 |
H8 |
111.023 |
|
Al1 |
C2 |
H9 |
111.023 |
|
Al1 |
C3 |
H6 |
113.252 |
|
Al1 |
C3 |
H10 |
111.023 |
|
Al1 |
C3 |
H11 |
111.023 |
|
Al1 |
C4 |
H7 |
113.252 |
|
Al1 |
C4 |
H12 |
111.023 |
|
Al1 |
C4 |
H13 |
111.023 |
|
H5 |
C2 |
H8 |
107.626 |
|
H5 |
C2 |
H9 |
107.626 |
|
H6 |
C3 |
H10 |
107.626 |
|
H6 |
C3 |
H11 |
107.626 |
|
H7 |
C4 |
H12 |
107.626 |
|
H7 |
C4 |
H13 |
107.626 |
|
H8 |
C2 |
H9 |
105.941 |
|
H10 |
C3 |
H11 |
105.941 |
|
H12 |
C4 |
H13 |
105.941 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.