All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)
using model chemistry: CCSD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCSD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -835.899053 |
Energy at 298.15K | |
HF Energy | -835.310182 |
Nuclear repulsion energy | 148.915637 |
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 CCSD/daug-cc-pVTZ
Geometric Data calculated at CCSD/daug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.631 |
0.696 |
-0.005 |
S2 |
-0.483 |
-0.710 |
0.014 |
S3 |
1.349 |
0.243 |
-0.087 |
H4 |
1.541 |
0.435 |
1.229 |
H5 |
-1.472 |
1.301 |
-0.895 |
H6 |
-2.634 |
0.269 |
-0.027 |
H7 |
-1.512 |
1.300 |
0.891 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.8158 | 3.0159 | 3.4136 | 1.0871 | 1.0904 | 1.0875 |
S2 | 1.8158 | | 2.0680 | 2.6238 | 2.4182 | 2.3642 | 2.4227 | S3 | 3.0159 | 2.0680 | | 1.3439 | 3.1192 | 3.9842 | 3.2031 | H4 | 3.4136 | 2.6238 | 1.3439 | | 3.7860 | 4.3630 | 3.1904 | H5 | 1.0871 | 2.4182 | 3.1192 | 3.7860 | | 1.7800 | 1.7863 | H6 | 1.0904 | 2.3642 | 3.9842 | 4.3630 | 1.7800 | | 1.7793 | H7 | 1.0875 | 2.4227 | 3.2031 | 3.1904 | 1.7863 | 1.7793 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
101.693 |
|
S2 |
C1 |
H5 |
110.289 |
S2 |
C1 |
H6 |
106.179 |
|
S2 |
C1 |
H7 |
110.601 |
S2 |
S3 |
H4 |
98.294 |
|
H5 |
C1 |
H6 |
109.660 |
H5 |
C1 |
H7 |
110.453 |
|
H6 |
C1 |
H7 |
109.566 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability