All results from a given calculation for ClS2 (Sulfur chloride)
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 |
CS |
2A" |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -1254.840211 |
Energy at 298.15K | |
HF Energy | -1254.477699 |
Nuclear repulsion energy | 183.155780 |
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 Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-1.583 |
-0.609 |
0.000 |
S2 |
0.000 |
0.772 |
0.000 |
S3 |
1.682 |
-0.126 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
S2 |
S3 |
Cl1 | | 2.1010 | 3.3009 |
S2 | 2.1010 | | 1.9069 | S3 | 3.3009 | 1.9069 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
S2 |
S3 |
110.801 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability