All results from a given calculation for Al(CH3)3 (trimethyl aluminum)
using model chemistry: MP2/aug-cc-pVDZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3H |
1A' |
Energy calculated at MP2/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -361.316370 |
| Energy at 298.15K | |
| HF Energy | -360.782660 |
| Nuclear repulsion energy | 149.446377 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
Geometric Data calculated at MP2/aug-cc-pVDZ
Point Group is C3h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Al1 |
0.000 |
0.000 |
0.000 |
| C2 |
0.000 |
1.982 |
0.000 |
| C3 |
-1.717 |
-0.991 |
0.000 |
| C4 |
1.717 |
-0.991 |
0.000 |
| H5 |
-1.011 |
2.423 |
0.000 |
| H6 |
-1.593 |
-2.087 |
0.000 |
| H7 |
2.604 |
-0.336 |
0.000 |
| H8 |
0.537 |
2.379 |
0.882 |
| H9 |
0.537 |
2.379 |
-0.882 |
| H10 |
-2.328 |
-0.725 |
0.882 |
| H11 |
-2.328 |
-0.725 |
-0.882 |
| H12 |
1.792 |
-1.654 |
0.882 |
| H13 |
1.792 |
-1.654 |
-0.882 |
Atom - Atom Distances (Å)
| |
Al1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| Al1 | | 1.9825 | 1.9825 | 1.9825 | 2.6253 | 2.6253 | 2.6253 | 2.5929 | 2.5929 | 2.5929 | 2.5929 | 2.5929 | 2.5929 |
C2 | 1.9825 | | 3.4338 | 3.4338 | 1.1024 | 4.3699 | 3.4866 | 1.1057 | 1.1057 | 3.6778 | 3.6778 | 4.1487 | 4.1487 | C3 | 1.9825 | 3.4338 | | 3.4338 | 3.4866 | 1.1024 | 4.3699 | 4.1487 | 4.1487 | 1.1057 | 1.1057 | 3.6778 | 3.6778 | C4 | 1.9825 | 3.4338 | 3.4338 | | 4.3699 | 3.4866 | 1.1024 | 3.6778 | 3.6778 | 4.1487 | 4.1487 | 1.1057 | 1.1057 | H5 | 2.6253 | 1.1024 | 3.4866 | 4.3699 | | 4.5472 | 4.5472 | 1.7814 | 1.7814 | 3.5244 | 3.5244 | 5.0251 | 5.0251 | H6 | 2.6253 | 4.3699 | 1.1024 | 3.4866 | 4.5472 | | 4.5472 | 5.0251 | 5.0251 | 1.7814 | 1.7814 | 3.5244 | 3.5244 | H7 | 2.6253 | 3.4866 | 4.3699 | 1.1024 | 4.5472 | 4.5472 | | 3.5244 | 3.5244 | 5.0251 | 5.0251 | 1.7814 | 1.7814 | H8 | 2.5929 | 1.1057 | 4.1487 | 3.6778 | 1.7814 | 5.0251 | 3.5244 | | 1.7639 | 4.2233 | 4.5768 | 4.2233 | 4.5768 | H9 | 2.5929 | 1.1057 | 4.1487 | 3.6778 | 1.7814 | 5.0251 | 3.5244 | 1.7639 | | 4.5768 | 4.2233 | 4.5768 | 4.2233 | H10 | 2.5929 | 3.6778 | 1.1057 | 4.1487 | 3.5244 | 1.7814 | 5.0251 | 4.2233 | 4.5768 | | 1.7639 | 4.2233 | 4.5768 | H11 | 2.5929 | 3.6778 | 1.1057 | 4.1487 | 3.5244 | 1.7814 | 5.0251 | 4.5768 | 4.2233 | 1.7639 | | 4.5768 | 4.2233 | H12 | 2.5929 | 4.1487 | 3.6778 | 1.1057 | 5.0251 | 3.5244 | 1.7814 | 4.2233 | 4.5768 | 4.2233 | 4.5768 | | 1.7639 | H13 | 2.5929 | 4.1487 | 3.6778 | 1.1057 | 5.0251 | 3.5244 | 1.7814 | 4.5768 | 4.2233 | 4.5768 | 4.2233 | 1.7639 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Al1 |
C2 |
H5 |
113.555 |
|
Al1 |
C2 |
H8 |
110.988 |
| Al1 |
C2 |
H9 |
110.988 |
|
Al1 |
C3 |
H6 |
113.556 |
| Al1 |
C3 |
H10 |
110.988 |
|
Al1 |
C3 |
H11 |
110.988 |
| Al1 |
C4 |
H7 |
113.556 |
|
Al1 |
C4 |
H12 |
110.988 |
| Al1 |
C4 |
H13 |
110.988 |
|
C2 |
Al1 |
C3 |
120.000 |
| C2 |
Al1 |
C4 |
120.000 |
|
C3 |
Al1 |
C4 |
120.000 |
| H5 |
C2 |
H8 |
107.559 |
|
H5 |
C2 |
H9 |
107.559 |
| H6 |
C3 |
H10 |
107.559 |
|
H6 |
C3 |
H11 |
107.559 |
| H7 |
C4 |
H12 |
107.559 |
|
H7 |
C4 |
H13 |
107.559 |
| H8 |
C2 |
H9 |
105.810 |
|
H10 |
C3 |
H11 |
105.810 |
| H12 |
C4 |
H13 |
105.810 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability