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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
TPSSh/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0480 |
1.1589 |
0.0000 |
|
1.1571 |
-0.0806 |
0.0000 |
| S2 |
-0.0480 |
-0.6676 |
0.0000 |
|
-0.6687 |
-0.0292 |
0.0000 |
| H3 |
1.2865 |
-0.8302 |
0.0000 |
|
-0.7936 |
1.3094 |
0.0000 |
| H4 |
-1.0954 |
1.4576 |
0.0000 |
|
1.4262 |
-1.1360 |
0.0000 |
| H5 |
0.4323 |
1.5503 |
0.8947 |
|
1.5618 |
0.3884 |
0.8947 |
| H6 |
0.4323 |
1.5503 |
-0.8947 |
|
1.5618 |
0.3884 |
-0.8947 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8265 |
2.3953 |
1.0891 |
1.0883 |
1.0883 |
| S2 |
1.8265 |
| 1.3444 |
2.3693 |
2.4393 |
2.4393 |
| H3 |
2.3953 |
1.3444 |
| 3.3027 |
2.6827 |
2.6827 |
| H4 |
1.0891 |
2.3693 |
3.3027 |
| 1.7728 |
1.7728 |
| H5 |
1.0883 |
2.4393 |
2.6827 |
1.7728 |
| 1.7895 |
| H6 |
1.0883 |
2.4393 |
2.6827 |
1.7728 |
1.7895 |
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Maximum atom distance is 3.3027Å
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 |
96.946 |
|
S2 |
C1 |
H4 |
105.918 |
|
S2 |
C1 |
H5 |
111.075 |
|
S2 |
C1 |
H6 |
111.075 |
|
H4 |
C1 |
H5 |
109.012 |
|
H4 |
C1 |
H6 |
109.012 |
|
H5 |
C1 |
H6 |
110.602 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.