All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)
using model chemistry: CCSD(T)/Def2TZVPP
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(T)/Def2TZVPP
| hartrees |
Energy at 0K | -835.903314 |
Energy at 298.15K | |
HF Energy | -835.299103 |
Nuclear repulsion energy | 149.178610 |
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(T)/Def2TZVPP
Geometric Data calculated at CCSD(T)/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.633 |
0.691 |
-0.006 |
S2 |
-0.478 |
-0.709 |
0.015 |
S3 |
1.346 |
0.244 |
-0.087 |
H4 |
1.540 |
0.442 |
1.226 |
H5 |
-1.478 |
1.299 |
-0.895 |
H6 |
-2.635 |
0.259 |
-0.028 |
H7 |
-1.520 |
1.298 |
0.891 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.8156 | 3.0134 | 3.4130 | 1.0881 | 1.0916 | 1.0885 |
S2 | 1.8156 | | 2.0601 | 2.6199 | 2.4208 | 2.3645 | 2.4253 | S3 | 3.0134 | 2.0601 | | 1.3422 | 3.1212 | 3.9811 | 3.2062 | H4 | 3.4130 | 2.6199 | 1.3422 | | 3.7876 | 4.3631 | 3.1950 | H5 | 1.0881 | 2.4208 | 3.1212 | 3.7876 | | 1.7807 | 1.7867 | H6 | 1.0916 | 2.3645 | 3.9811 | 4.3631 | 1.7807 | | 1.7801 | H7 | 1.0885 | 2.4253 | 3.2062 | 3.1950 | 1.7867 | 1.7801 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
101.884 |
|
S2 |
C1 |
H5 |
110.440 |
S2 |
C1 |
H6 |
106.155 |
|
S2 |
C1 |
H7 |
110.757 |
S2 |
S3 |
H4 |
98.512 |
|
H5 |
C1 |
H6 |
109.571 |
H5 |
C1 |
H7 |
110.344 |
|
H6 |
C1 |
H7 |
109.481 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability