All results from a given calculation for HS2 (Thiosulfeno radical)
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 | -795.845927 |
| Energy at 298.15K | |
| HF Energy | -795.590811 |
| Nuclear repulsion energy | 77.546063 |
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) |
| S1 |
0.040 |
1.034 |
0.000 |
| S2 |
0.040 |
-0.958 |
0.000 |
| H3 |
-1.274 |
-1.219 |
0.000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
H3 |
| S1 | | 1.9915 | 2.6074 |
S2 | 1.9915 | | 1.3391 | H3 | 2.6074 | 1.3391 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H3 |
101.238 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability