All results from a given calculation for CH3SH (Methanethiol)
using model chemistry: CCSD/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -438.186083 |
Energy at 298.15K | |
HF Energy | -437.764352 |
Nuclear repulsion energy | 56.454602 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.048 |
1.151 |
0.000 |
S2 |
-0.048 |
-0.664 |
0.000 |
H3 |
1.279 |
-0.828 |
0.000 |
H4 |
-1.091 |
1.456 |
0.000 |
H5 |
0.432 |
1.543 |
0.891 |
H6 |
0.432 |
1.543 |
-0.891 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
C1 | | 1.8140 | 2.3823 | 1.0868 | 1.0854 | 1.0854 |
S2 | 1.8140 | | 1.3373 | 2.3619 | 2.4273 | 2.4273 | H3 | 2.3823 | 1.3373 | | 3.2913 | 2.6707 | 2.6707 | H4 | 1.0868 | 2.3619 | 3.2913 | | 1.7665 | 1.7665 | H5 | 1.0854 | 2.4273 | 2.6707 | 1.7665 | | 1.7825 | H6 | 1.0854 | 2.4273 | 2.6707 | 1.7665 | 1.7825 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H3 |
97.060 |
|
S2 |
C1 |
H4 |
106.303 |
S2 |
C1 |
H5 |
111.183 |
|
S2 |
C1 |
H6 |
111.183 |
H4 |
C1 |
H5 |
108.823 |
|
H4 |
C1 |
H6 |
108.823 |
H5 |
C1 |
H6 |
110.390 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability