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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
B3LYP_cp/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.0480 |
1.1617 |
0.0000 |
| S2 |
-0.0480 |
-0.6689 |
0.0000 |
| H3 |
1.2861 |
-0.8382 |
0.0000 |
| H4 |
-1.0930 |
1.4630 |
0.0000 |
| H5 |
0.4316 |
1.5536 |
0.8926 |
| H6 |
0.4316 |
1.5536 |
-0.8926 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8305 |
2.4040 |
1.0875 |
1.0864 |
1.0864 |
| S2 |
1.8305 |
| 1.3448 |
2.3742 |
2.4426 |
2.4426 |
| H3 |
2.4040 |
1.3448 |
| 3.3099 |
2.6922 |
2.6922 |
| H4 |
1.0875 |
2.3742 |
3.3099 |
| 1.7689 |
1.7689 |
| H5 |
1.0864 |
2.4426 |
2.6922 |
1.7689 |
| 1.7852 |
| H6 |
1.0864 |
2.4426 |
2.6922 |
1.7689 |
1.7852 |
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Maximum atom distance is 3.3099Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.