All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)
using model chemistry: MP4/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 MP4/daug-cc-pVTZ
| hartrees |
Energy at 0K | -835.926633 |
Energy at 298.15K | |
HF Energy | -835.309970 |
Nuclear repulsion energy | 148.633225 |
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 MP4/daug-cc-pVTZ
Geometric Data calculated at MP4/daug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.632 |
0.700 |
-0.006 |
S2 |
-0.484 |
-0.713 |
0.014 |
S3 |
1.351 |
0.243 |
-0.087 |
H4 |
1.539 |
0.437 |
1.232 |
H5 |
-1.466 |
1.306 |
-0.896 |
H6 |
-2.637 |
0.273 |
-0.032 |
H7 |
-1.512 |
1.302 |
0.895 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.8211 | 3.0189 | 3.4144 | 1.0894 | 1.0927 | 1.0896 |
S2 | 1.8211 | | 2.0720 | 2.6270 | 2.4225 | 2.3689 | 2.4273 | S3 | 3.0189 | 2.0720 | | 1.3466 | 3.1171 | 3.9889 | 3.2063 | H4 | 3.4144 | 2.6270 | 1.3466 | | 3.7830 | 4.3668 | 3.1889 | H5 | 1.0894 | 2.4225 | 3.1171 | 3.7830 | | 1.7849 | 1.7914 | H6 | 1.0927 | 2.3689 | 3.9889 | 4.3668 | 1.7849 | | 1.7844 | H7 | 1.0896 | 2.4273 | 3.2063 | 3.1889 | 1.7914 | 1.7844 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
101.500 |
|
S2 |
C1 |
H5 |
110.132 |
S2 |
C1 |
H6 |
106.069 |
|
S2 |
C1 |
H7 |
110.473 |
S2 |
S3 |
H4 |
98.191 |
|
H5 |
C1 |
H6 |
109.772 |
H5 |
C1 |
H7 |
110.590 |
|
H6 |
C1 |
H7 |
109.704 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability