All results from a given calculation for AsCl3 (Arsenous trichloride)
using model chemistry: MP4=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP4=FULL/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -3613.930300 |
| Energy at 298.15K | |
| HF Energy | -3612.892087 |
| Nuclear repulsion energy | 551.605153 |
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 MP4=FULL/aug-cc-pVTZ
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| As1 |
0.000 |
0.000 |
0.639 |
| Cl2 |
0.000 |
1.891 |
-0.413 |
| Cl3 |
1.638 |
-0.946 |
-0.413 |
| Cl4 |
-1.638 |
-0.946 |
-0.413 |
Atom - Atom Distances (Å)
| |
As1 |
Cl2 |
Cl3 |
Cl4 |
| As1 | | 2.1642 | 2.1642 | 2.1642 |
Cl2 | 2.1642 | | 3.2754 | 3.2754 | Cl3 | 2.1642 | 3.2754 | | 3.2754 | Cl4 | 2.1642 | 3.2754 | 3.2754 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl2 |
As1 |
Cl3 |
98.353 |
|
Cl2 |
As1 |
Cl4 |
98.353 |
| Cl3 |
As1 |
Cl4 |
98.353 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability