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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
PBEPBE/Def2TZVPP
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 |
1.9724 |
0.0000 |
|
1.9705 |
0.0870 |
0.0000 |
| C3 |
-1.7082 |
-0.9862 |
0.0000 |
|
-0.9099 |
-1.7500 |
0.0000 |
| C4 |
1.7082 |
-0.9862 |
0.0000 |
|
-1.0606 |
1.6630 |
0.0000 |
| H5 |
-1.0102 |
2.4052 |
0.0000 |
|
2.4475 |
-0.9031 |
0.0000 |
| H6 |
-1.5779 |
-2.0775 |
0.0000 |
|
-2.0059 |
-1.6680 |
0.0000 |
| H7 |
2.5881 |
-0.3277 |
0.0000 |
|
-0.4416 |
2.5711 |
0.0000 |
| H8 |
0.5319 |
2.3680 |
0.8800 |
|
2.3422 |
0.6359 |
0.8800 |
| H9 |
0.5319 |
2.3680 |
-0.8800 |
|
2.3422 |
0.6359 |
-0.8800 |
| H10 |
-2.3167 |
-0.7233 |
0.8800 |
|
-0.6204 |
-2.3463 |
0.8800 |
| H11 |
-2.3167 |
-0.7233 |
-0.8800 |
|
-0.6204 |
-2.3463 |
-0.8800 |
| H12 |
1.7847 |
-1.6447 |
0.8800 |
|
-1.7218 |
1.7104 |
0.8800 |
| H13 |
1.7847 |
-1.6447 |
-0.8800 |
|
-1.7218 |
1.7104 |
-0.8800 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 |
| 1.9724 |
1.9724 |
1.9724 |
2.6088 |
2.6088 |
2.6088 |
2.5816 |
2.5816 |
2.5816 |
2.5816 |
2.5816 |
2.5816 |
| C2 |
1.9724 |
| 3.4163 |
3.4163 |
1.0991 |
4.3464 |
3.4625 |
1.1017 |
1.1017 |
3.6617 |
3.6617 |
4.1283 |
4.1283 |
| C3 |
1.9724 |
3.4163 |
| 3.4163 |
3.4625 |
1.0991 |
4.3464 |
4.1283 |
4.1283 |
1.1017 |
1.1017 |
3.6617 |
3.6617 |
| C4 |
1.9724 |
3.4163 |
3.4163 |
| 4.3464 |
3.4625 |
1.0991 |
3.6617 |
3.6617 |
4.1283 |
4.1283 |
1.1017 |
1.1017 |
| H5 |
2.6088 |
1.0991 |
3.4625 |
4.3464 |
| 4.5185 |
4.5185 |
1.7760 |
1.7760 |
3.5027 |
3.5027 |
4.9988 |
4.9988 |
| H6 |
2.6088 |
4.3464 |
1.0991 |
3.4625 |
4.5185 |
| 4.5185 |
4.9988 |
4.9988 |
1.7760 |
1.7760 |
3.5027 |
3.5027 |
| H7 |
2.6088 |
3.4625 |
4.3464 |
1.0991 |
4.5185 |
4.5185 |
| 3.5027 |
3.5027 |
4.9988 |
4.9988 |
1.7760 |
1.7760 |
| H8 |
2.5816 |
1.1017 |
4.1283 |
3.6617 |
1.7760 |
4.9988 |
3.5027 |
| 1.7600 |
4.2036 |
4.5572 |
4.2036 |
4.5572 |
| H9 |
2.5816 |
1.1017 |
4.1283 |
3.6617 |
1.7760 |
4.9988 |
3.5027 |
1.7600 |
| 4.5572 |
4.2036 |
4.5572 |
4.2036 |
| H10 |
2.5816 |
3.6617 |
1.1017 |
4.1283 |
3.5027 |
1.7760 |
4.9988 |
4.2036 |
4.5572 |
| 1.7600 |
4.2036 |
4.5572 |
| H11 |
2.5816 |
3.6617 |
1.1017 |
4.1283 |
3.5027 |
1.7760 |
4.9988 |
4.5572 |
4.2036 |
1.7600 |
| 4.5572 |
4.2036 |
| H12 |
2.5816 |
4.1283 |
3.6617 |
1.1017 |
4.9988 |
3.5027 |
1.7760 |
4.2036 |
4.5572 |
4.2036 |
4.5572 |
| 1.7600 |
| H13 |
2.5816 |
4.1283 |
3.6617 |
1.1017 |
4.9988 |
3.5027 |
1.7760 |
4.5572 |
4.2036 |
4.5572 |
4.2036 |
1.7600 |
|
Maximum atom distance is 4.9988Å
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 |
113.191 |
|
Al1 |
C2 |
H8 |
111.041 |
|
Al1 |
C2 |
H9 |
111.041 |
|
Al1 |
C3 |
H6 |
113.191 |
|
Al1 |
C3 |
H10 |
111.041 |
|
Al1 |
C3 |
H11 |
111.041 |
|
Al1 |
C4 |
H7 |
113.191 |
|
Al1 |
C4 |
H12 |
111.041 |
|
Al1 |
C4 |
H13 |
111.041 |
|
H5 |
C2 |
H8 |
107.604 |
|
H5 |
C2 |
H9 |
107.604 |
|
H6 |
C3 |
H10 |
107.604 |
|
H6 |
C3 |
H11 |
107.604 |
|
H7 |
C4 |
H12 |
107.604 |
|
H7 |
C4 |
H13 |
107.604 |
|
H8 |
C2 |
H9 |
106.018 |
|
H10 |
C3 |
H11 |
106.018 |
|
H12 |
C4 |
H13 |
106.018 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.