All results from a given calculation for CH3SSCH3 (Disulfide, dimethyl)
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 | -874.808177 |
Energy at 298.15K | |
HF Energy | -874.258897 |
Nuclear repulsion energy | 222.250373 |
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 |
-0.450 |
0.925 |
-0.507 |
S2 |
0.450 |
-0.925 |
-0.507 |
C3 |
0.450 |
1.778 |
0.814 |
C4 |
-0.450 |
-1.778 |
0.814 |
H5 |
0.060 |
2.795 |
0.850 |
H6 |
0.282 |
1.307 |
1.781 |
H7 |
1.515 |
1.810 |
0.599 |
H8 |
-0.060 |
-2.795 |
0.850 |
H9 |
-0.282 |
-1.307 |
1.781 |
H10 |
-1.515 |
-1.810 |
0.599 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 | | 2.0566 | 1.8120 | 3.0085 | 2.3664 | 2.4323 | 2.4223 | 3.9788 | 3.2006 | 3.1366 |
S2 | 2.0566 | | 3.0085 | 1.8120 | 3.9788 | 3.2006 | 3.1366 | 2.3664 | 2.4323 | 2.4223 | C3 | 1.8120 | 3.0085 | | 3.6682 | 1.0897 | 1.0879 | 1.0873 | 4.6018 | 3.3151 | 4.0969 | C4 | 3.0085 | 1.8120 | 3.6682 | | 4.6018 | 3.3151 | 4.0969 | 1.0897 | 1.0879 | 1.0873 | H5 | 2.3664 | 3.9788 | 1.0897 | 4.6018 | | 1.7692 | 1.7745 | 5.5918 | 4.2208 | 4.8741 | H6 | 2.4323 | 3.2006 | 1.0879 | 3.3151 | 1.7692 | | 1.7803 | 4.2208 | 2.6749 | 3.7879 | H7 | 2.4223 | 3.1366 | 1.0873 | 4.0969 | 1.7745 | 1.7803 | | 4.8741 | 3.7879 | 4.7214 | H8 | 3.9788 | 2.3664 | 4.6018 | 1.0897 | 5.5918 | 4.2208 | 4.8741 | | 1.7692 | 1.7745 | H9 | 3.2006 | 2.4323 | 3.3151 | 1.0879 | 4.2208 | 2.6749 | 3.7879 | 1.7692 | | 1.7803 | H10 | 3.1366 | 2.4223 | 4.0969 | 1.0873 | 4.8741 | 3.7879 | 4.7214 | 1.7745 | 1.7803 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
C4 |
101.910 |
|
S1 |
C3 |
H5 |
106.609 |
S1 |
C3 |
H6 |
111.567 |
|
S1 |
C3 |
H7 |
110.838 |
S2 |
S1 |
C3 |
101.910 |
|
S2 |
C4 |
H8 |
106.609 |
S2 |
C4 |
H9 |
111.567 |
|
S2 |
C4 |
H10 |
110.838 |
H5 |
C3 |
H6 |
108.670 |
|
H5 |
C3 |
H7 |
109.195 |
H6 |
C3 |
H7 |
109.863 |
|
H8 |
C4 |
H9 |
108.670 |
H8 |
C4 |
H10 |
109.195 |
|
H9 |
C4 |
H10 |
109.863 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability