All results from a given calculation for AlFCl2 (Aluminum dichloride fluoride)
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 |
C2V |
1A1 |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -1261.030761 |
Energy at 298.15K | |
HF Energy | -1260.541719 |
Nuclear repulsion energy | 242.985772 |
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 C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.345 |
F2 |
0.000 |
0.000 |
2.009 |
Cl3 |
0.000 |
1.804 |
-0.664 |
Cl4 |
0.000 |
-1.804 |
-0.664 |
Atom - Atom Distances (Å)
|
Al1 |
F2 |
Cl3 |
Cl4 |
Al1 | | 1.6640 | 2.0667 | 2.0667 |
F2 | 1.6640 | | 3.2242 | 3.2242 | Cl3 | 2.0667 | 3.2242 | | 3.6083 | Cl4 | 2.0667 | 3.2242 | 3.6083 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Al1 |
Cl3 |
119.198 |
|
F2 |
Al1 |
Cl4 |
119.198 |
Cl3 |
Al1 |
Cl4 |
121.604 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability