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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for Al(CH3)3 (trimethyl aluminum)
1A' C3H
1910171554
InChI=1S/3CH3.Al/h3*1H3; INChIKey=JLTRXTDYQLMHGR-UHFFFAOYSA-N
B1B95/6-31G
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 |
1.9793 |
0.0000 |
|
0.1777 |
-1.9713 |
0.0000 |
| C3 |
-1.7141 |
-0.9897 |
0.0000 |
|
1.6183 |
1.1396 |
0.0000 |
| C4 |
1.7141 |
-0.9897 |
0.0000 |
|
-1.7961 |
0.8317 |
0.0000 |
| H5 |
-1.0117 |
2.3964 |
0.0000 |
|
1.2228 |
-2.2959 |
0.0000 |
| H6 |
-1.5695 |
-2.0744 |
0.0000 |
|
1.3769 |
2.2069 |
0.0000 |
| H7 |
2.5812 |
-0.3220 |
0.0000 |
|
-2.5997 |
0.0890 |
0.0000 |
| H8 |
0.5272 |
2.3707 |
0.8795 |
|
-0.3122 |
-2.4084 |
0.8795 |
| H9 |
0.5272 |
2.3707 |
-0.8795 |
|
-0.3122 |
-2.4084 |
-0.8795 |
| H10 |
-2.3166 |
-0.7288 |
0.8795 |
|
2.2418 |
0.9339 |
0.8795 |
| H11 |
-2.3166 |
-0.7288 |
-0.8795 |
|
2.2418 |
0.9339 |
-0.8795 |
| H12 |
1.7895 |
-1.6419 |
0.8795 |
|
-1.9297 |
1.4746 |
0.8795 |
| H13 |
1.7895 |
-1.6419 |
-0.8795 |
|
-1.9297 |
1.4746 |
-0.8795 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9793 |
1.9793 |
1.9793 |
2.6012 |
2.6012 |
2.6012 |
2.5829 |
2.5829 |
2.5829 |
2.5829 |
2.5829 |
2.5829 |
| C2 |
1.9793 |
| 3.4283 |
3.4283 |
1.0943 |
4.3469 |
3.4582 |
1.0976 |
1.0976 |
3.6707 |
3.6707 |
4.1338 |
4.1338 |
| C3 |
1.9793 |
3.4283 |
| 3.4283 |
3.4582 |
1.0943 |
4.3469 |
4.1338 |
4.1338 |
1.0976 |
1.0976 |
3.6707 |
3.6707 |
| C4 |
1.9793 |
3.4283 |
3.4283 |
| 4.3469 |
3.4582 |
1.0943 |
3.6707 |
3.6707 |
4.1338 |
4.1338 |
1.0976 |
1.0976 |
| H5 |
2.6012 |
1.0943 |
3.4582 |
4.3469 |
| 4.5055 |
4.5055 |
1.7727 |
1.7727 |
3.4990 |
3.4990 |
4.9928 |
4.9928 |
| H6 |
2.6012 |
4.3469 |
1.0943 |
3.4582 |
4.5055 |
| 4.5055 |
4.9928 |
4.9928 |
1.7727 |
1.7727 |
3.4990 |
3.4990 |
| H7 |
2.6012 |
3.4582 |
4.3469 |
1.0943 |
4.5055 |
4.5055 |
| 3.4990 |
3.4990 |
4.9928 |
4.9928 |
1.7727 |
1.7727 |
| H8 |
2.5829 |
1.0976 |
4.1338 |
3.6707 |
1.7727 |
4.9928 |
3.4990 |
| 1.7590 |
4.2064 |
4.5594 |
4.2064 |
4.5594 |
| H9 |
2.5829 |
1.0976 |
4.1338 |
3.6707 |
1.7727 |
4.9928 |
3.4990 |
1.7590 |
| 4.5594 |
4.2064 |
4.5594 |
4.2064 |
| H10 |
2.5829 |
3.6707 |
1.0976 |
4.1338 |
3.4990 |
1.7727 |
4.9928 |
4.2064 |
4.5594 |
| 1.7590 |
4.2064 |
4.5594 |
| H11 |
2.5829 |
3.6707 |
1.0976 |
4.1338 |
3.4990 |
1.7727 |
4.9928 |
4.5594 |
4.2064 |
1.7590 |
| 4.5594 |
4.2064 |
| H12 |
2.5829 |
4.1338 |
3.6707 |
1.0976 |
4.9928 |
3.4990 |
1.7727 |
4.2064 |
4.5594 |
4.2064 |
4.5594 |
| 1.7590 |
| H13 |
2.5829 |
4.1338 |
3.6707 |
1.0976 |
4.9928 |
3.4990 |
1.7727 |
4.5594 |
4.2064 |
4.5594 |
4.2064 |
1.7590 |
|
Maximum atom distance is 4.9928Å
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 |
112.405 |
|
Al1 |
C2 |
H8 |
110.890 |
|
Al1 |
C2 |
H9 |
110.890 |
|
Al1 |
C3 |
H6 |
112.405 |
|
Al1 |
C3 |
H10 |
110.890 |
|
Al1 |
C3 |
H11 |
110.890 |
|
Al1 |
C4 |
H7 |
112.405 |
|
Al1 |
C4 |
H12 |
110.890 |
|
Al1 |
C4 |
H13 |
110.890 |
|
H5 |
C2 |
H8 |
107.948 |
|
H5 |
C2 |
H9 |
107.948 |
|
H6 |
C3 |
H10 |
107.948 |
|
H6 |
C3 |
H11 |
107.948 |
|
H7 |
C4 |
H12 |
107.948 |
|
H7 |
C4 |
H13 |
107.948 |
|
H8 |
C2 |
H9 |
106.516 |
|
H10 |
C3 |
H11 |
106.516 |
|
H12 |
C4 |
H13 |
106.516 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.