All results from a given calculation for ClSSCl (Disulfur dichloride)
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 |
C2 |
1A |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -1714.459761 |
Energy at 298.15K | |
HF Energy | -1713.952396 |
Nuclear repulsion energy | 331.703825 |
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 C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.454 |
0.880 |
0.751 |
S2 |
-0.454 |
-0.880 |
0.751 |
Cl3 |
-0.454 |
2.045 |
-0.707 |
Cl4 |
0.454 |
-2.045 |
-0.707 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
Cl3 |
Cl4 |
S1 | | 1.9798 | 2.0756 | 3.2680 |
S2 | 1.9798 | | 3.2680 | 2.0756 | Cl3 | 2.0756 | 3.2680 | | 4.1904 | Cl4 | 3.2680 | 2.0756 | 4.1904 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
Cl4 |
107.362 |
|
S2 |
S1 |
Cl3 |
107.362 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability