All results from a given calculation for ClS2 (Sulfur chloride)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A" |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -1254.866646 |
| Energy at 298.15K | |
| HF Energy | -1254.476171 |
| Nuclear repulsion energy | 182.989209 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-1.577 |
-0.551 |
0.000 |
| S2 |
0.000 |
0.784 |
0.000 |
| S3 |
1.675 |
-0.199 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
S2 |
S3 |
| Cl1 | | 2.0663 | 3.2713 |
S2 | 2.0663 | | 1.9427 | S3 | 3.2713 | 1.9427 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
S2 |
S3 |
109.335 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability