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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
CCD/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 |
1.9736 |
0.0000 |
|
1.6638 |
-1.0615 |
0.0000 |
| C3 |
-1.7092 |
-0.9868 |
0.0000 |
|
-1.7512 |
-0.9101 |
0.0000 |
| C4 |
1.7092 |
-0.9868 |
0.0000 |
|
0.0874 |
1.9716 |
0.0000 |
| H5 |
-1.0070 |
2.4091 |
0.0000 |
|
1.4893 |
-2.1447 |
0.0000 |
| H6 |
-1.5828 |
-2.0767 |
0.0000 |
|
-2.6020 |
-0.2174 |
0.0000 |
| H7 |
2.5898 |
-0.3324 |
0.0000 |
|
1.1127 |
2.3621 |
0.0000 |
| H8 |
0.5290 |
2.3739 |
0.8772 |
|
2.2858 |
-0.8309 |
0.8772 |
| H9 |
0.5290 |
2.3739 |
-0.8772 |
|
2.2858 |
-0.8309 |
-0.8772 |
| H10 |
-2.3204 |
-0.7288 |
0.8772 |
|
-1.8625 |
-1.5641 |
0.8772 |
| H11 |
-2.3204 |
-0.7288 |
-0.8772 |
|
-1.8625 |
-1.5641 |
-0.8772 |
| H12 |
1.7914 |
-1.6451 |
0.8772 |
|
-0.4233 |
2.3950 |
0.8772 |
| H13 |
1.7914 |
-1.6451 |
-0.8772 |
|
-0.4233 |
2.3950 |
-0.8772 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9736 |
1.9736 |
1.9736 |
2.6111 |
2.6111 |
2.6111 |
2.5855 |
2.5855 |
2.5855 |
2.5855 |
2.5855 |
2.5855 |
| C2 |
1.9736 |
| 3.4183 |
3.4183 |
1.0972 |
4.3485 |
3.4677 |
1.0998 |
1.0998 |
3.6683 |
3.6683 |
4.1320 |
4.1320 |
| C3 |
1.9736 |
3.4183 |
| 3.4183 |
3.4677 |
1.0972 |
4.3485 |
4.1320 |
4.1320 |
1.0998 |
1.0998 |
3.6683 |
3.6683 |
| C4 |
1.9736 |
3.4183 |
3.4183 |
| 4.3485 |
3.4677 |
1.0972 |
3.6683 |
3.6683 |
4.1320 |
4.1320 |
1.0998 |
1.0998 |
| H5 |
2.6111 |
1.0972 |
3.4677 |
4.3485 |
| 4.5226 |
4.5226 |
1.7692 |
1.7692 |
3.5130 |
3.5130 |
5.0037 |
5.0037 |
| H6 |
2.6111 |
4.3485 |
1.0972 |
3.4677 |
4.5226 |
| 4.5226 |
5.0037 |
5.0037 |
1.7692 |
1.7692 |
3.5130 |
3.5130 |
| H7 |
2.6111 |
3.4677 |
4.3485 |
1.0972 |
4.5226 |
4.5226 |
| 3.5130 |
3.5130 |
5.0037 |
5.0037 |
1.7692 |
1.7692 |
| H8 |
2.5855 |
1.0998 |
4.1320 |
3.6683 |
1.7692 |
5.0037 |
3.5130 |
| 1.7545 |
4.2126 |
4.5633 |
4.2126 |
4.5633 |
| H9 |
2.5855 |
1.0998 |
4.1320 |
3.6683 |
1.7692 |
5.0037 |
3.5130 |
1.7545 |
| 4.5633 |
4.2126 |
4.5633 |
4.2126 |
| H10 |
2.5855 |
3.6683 |
1.0998 |
4.1320 |
3.5130 |
1.7692 |
5.0037 |
4.2126 |
4.5633 |
| 1.7545 |
4.2126 |
4.5633 |
| H11 |
2.5855 |
3.6683 |
1.0998 |
4.1320 |
3.5130 |
1.7692 |
5.0037 |
4.5633 |
4.2126 |
1.7545 |
| 4.5633 |
4.2126 |
| H12 |
2.5855 |
4.1320 |
3.6683 |
1.0998 |
5.0037 |
3.5130 |
1.7692 |
4.2126 |
4.5633 |
4.2126 |
4.5633 |
| 1.7545 |
| H13 |
2.5855 |
4.1320 |
3.6683 |
1.0998 |
5.0037 |
3.5130 |
1.7692 |
4.5633 |
4.2126 |
4.5633 |
4.2126 |
1.7545 |
|
Maximum atom distance is 5.0037Å
between atoms H5 and H12.
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 |
113.387 |
|
Al1 |
C2 |
H8 |
111.345 |
|
Al1 |
C2 |
H9 |
111.345 |
|
Al1 |
C3 |
H6 |
113.387 |
|
Al1 |
C3 |
H10 |
111.345 |
|
Al1 |
C3 |
H11 |
111.345 |
|
Al1 |
C4 |
H7 |
113.387 |
|
Al1 |
C4 |
H12 |
111.345 |
|
Al1 |
C4 |
H13 |
111.345 |
|
H5 |
C2 |
H8 |
107.276 |
|
H5 |
C2 |
H9 |
107.276 |
|
H6 |
C3 |
H10 |
107.276 |
|
H6 |
C3 |
H11 |
107.276 |
|
H7 |
C4 |
H12 |
107.276 |
|
H7 |
C4 |
H13 |
107.276 |
|
H8 |
C2 |
H9 |
105.806 |
|
H10 |
C3 |
H11 |
105.806 |
|
H12 |
C4 |
H13 |
105.806 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.