All results from a given calculation for ClS2 (Sulfur chloride)
using model chemistry: MP2/cc-pV(T+d)Z
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/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -1255.123389 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 185.566934 |
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/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-1.564 |
-0.595 |
0.000 |
| S2 |
0.000 |
0.761 |
0.000 |
| S3 |
1.661 |
-0.130 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
S2 |
S3 |
| Cl1 | | 2.0698 | 3.2586 |
S2 | 2.0698 | | 1.8853 | S3 | 3.2586 | 1.8853 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
S2 |
S3 |
110.865 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability