All results from a given calculation for AlCl3 (Aluminum trichloride)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D3H |
1A1' |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -1621.015066 |
Energy at 298.15K | |
HF Energy | -1620.577986 |
Nuclear repulsion energy | 297.180391 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.000 |
Cl2 |
0.000 |
2.076 |
0.000 |
Cl3 |
1.797 |
-1.038 |
0.000 |
Cl4 |
-1.797 |
-1.038 |
0.000 |
Atom - Atom Distances (Å)
|
Al1 |
Cl2 |
Cl3 |
Cl4 |
Al1 | | 2.0756 | 2.0756 | 2.0756 |
Cl2 | 2.0756 | | 3.5950 | 3.5950 | Cl3 | 2.0756 | 3.5950 | | 3.5950 | Cl4 | 2.0756 | 3.5950 | 3.5950 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Al1 |
Cl3 |
120.000 |
|
Cl2 |
Al1 |
Cl4 |
120.000 |
Cl3 |
Al1 |
Cl4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability