All results from a given calculation for Al2Cl6 (Aluminum, di-μ-chlorotetrachlorodi-)
using model chemistry: QCISD(T)/aug-cc-pV(T+d)Z
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2H |
1AG |
Energy calculated at QCISD(T)/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -3242.937959 |
Energy at 298.15K | |
HF Energy | -3241.482135 |
Nuclear repulsion energy | 1140.495476 |
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 QCISD(T)/aug-cc-pV(T+d)Z
Geometric Data calculated at QCISD(T)/aug-cc-pV(T+d)Z
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
1.595 |
0.000 |
0.000 |
Al2 |
-1.595 |
0.000 |
0.000 |
Cl3 |
0.000 |
0.000 |
1.624 |
Cl4 |
0.000 |
0.000 |
-1.624 |
Cl5 |
2.604 |
1.824 |
0.000 |
Cl6 |
2.604 |
-1.824 |
0.000 |
Cl7 |
-2.604 |
1.824 |
0.000 |
Cl8 |
-2.604 |
-1.824 |
0.000 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
Cl7 |
Cl8 |
Al1 | | 3.1897 | 2.2759 | 2.2759 | 2.0851 | 2.0851 | 4.5785 | 4.5785 |
Al2 | 3.1897 | | 2.2759 | 2.2759 | 4.5785 | 4.5785 | 2.0851 | 2.0851 | Cl3 | 2.2759 | 2.2759 | | 3.2473 | 3.5704 | 3.5704 | 3.5704 | 3.5704 | Cl4 | 2.2759 | 2.2759 | 3.2473 | | 3.5704 | 3.5704 | 3.5704 | 3.5704 | Cl5 | 2.0851 | 4.5785 | 3.5704 | 3.5704 | | 3.6487 | 5.2089 | 6.3597 | Cl6 | 2.0851 | 4.5785 | 3.5704 | 3.5704 | 3.6487 | | 6.3597 | 5.2089 | Cl7 | 4.5785 | 2.0851 | 3.5704 | 3.5704 | 5.2089 | 6.3597 | | 3.6487 | Cl8 | 4.5785 | 2.0851 | 3.5704 | 3.5704 | 6.3597 | 5.2089 | 3.6487 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Al1 |
Cl3 |
Al2 |
88.974 |
|
Al1 |
Cl4 |
Al2 |
88.974 |
Cl3 |
Al1 |
Cl4 |
91.026 |
|
Cl3 |
Al1 |
Cl5 |
109.835 |
Cl3 |
Al1 |
Cl6 |
109.835 |
|
Cl3 |
Al2 |
Cl4 |
91.026 |
Cl3 |
Al2 |
Cl7 |
109.835 |
|
Cl3 |
Al2 |
Cl8 |
109.835 |
Cl4 |
Al1 |
Cl5 |
109.835 |
|
Cl4 |
Al1 |
Cl6 |
109.835 |
Cl4 |
Al2 |
Cl7 |
109.835 |
|
Cl4 |
Al2 |
Cl8 |
109.835 |
Cl5 |
Al1 |
Cl6 |
122.078 |
|
Cl7 |
Al2 |
Cl8 |
122.078 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability