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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3SH (Methanethiol)
1A' CS
1910171554
InChI=1S/CH4S/c1-2/h2H,1H3 INChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N
CCSD(T)/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0479 |
1.1561 |
0.0000 |
|
1.1570 |
-0.0134 |
0.0000 |
| S2 |
-0.0479 |
-0.6687 |
0.0000 |
|
-0.6670 |
-0.0679 |
0.0000 |
| H3 |
1.2800 |
-0.8159 |
0.0000 |
|
-0.8538 |
1.2551 |
0.0000 |
| H4 |
-1.0911 |
1.4678 |
0.0000 |
|
1.4997 |
-1.0468 |
0.0000 |
| H5 |
0.4328 |
1.5553 |
0.8912 |
|
1.5417 |
0.4791 |
0.8912 |
| H6 |
0.4328 |
1.5553 |
-0.8912 |
|
1.5417 |
0.4791 |
-0.8912 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8248 |
2.3775 |
1.0888 |
1.0885 |
1.0885 |
| S2 |
1.8248 |
| 1.3361 |
2.3776 |
2.4437 |
2.4437 |
| H3 |
2.3775 |
1.3361 |
| 3.2920 |
2.6711 |
2.6711 |
| H4 |
1.0888 |
2.3776 |
3.2920 |
| 1.7676 |
1.7676 |
| H5 |
1.0885 |
2.4437 |
2.6711 |
1.7676 |
| 1.7824 |
| H6 |
1.0885 |
2.4437 |
2.6711 |
1.7676 |
1.7824 |
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Maximum atom distance is 3.2920Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H3 |
96.326 |
|
S2 |
C1 |
H4 |
106.633 |
|
S2 |
C1 |
H5 |
111.517 |
|
S2 |
C1 |
H6 |
111.517 |
|
H4 |
C1 |
H5 |
108.554 |
|
H4 |
C1 |
H6 |
108.554 |
|
H5 |
C1 |
H6 |
109.928 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.