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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
HF/aug-cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0475 |
1.1506 |
0.0000 |
|
1.1516 |
-0.0114 |
0.0000 |
S2 |
-0.0475 |
-0.6617 |
0.0000 |
|
-0.6599 |
-0.0682 |
0.0000 |
H3 |
1.2663 |
-0.8513 |
0.0000 |
|
-0.8906 |
1.2390 |
0.0000 |
H4 |
-1.0832 |
1.4557 |
0.0000 |
|
1.4890 |
-1.0371 |
0.0000 |
H5 |
0.4311 |
1.5394 |
0.8847 |
|
1.5251 |
0.4792 |
0.8847 |
H6 |
0.4311 |
1.5394 |
-0.8847 |
|
1.5251 |
0.4792 |
-0.8847 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
C1 |
| 1.8123 |
2.3945 |
1.0797 |
1.0784 |
1.0784 |
S2 |
1.8123 |
| 1.3274 |
2.3571 |
2.4200 |
2.4200 |
H3 |
2.3945 |
1.3274 |
| 3.2928 |
2.6825 |
2.6825 |
H4 |
1.0797 |
2.3571 |
3.2928 |
| 1.7558 |
1.7558 |
H5 |
1.0784 |
2.4200 |
2.6825 |
1.7558 |
| 1.7694 |
H6 |
1.0784 |
2.4200 |
2.6825 |
1.7558 |
1.7694 |
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Maximum atom distance is 3.2928Å
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 |
98.214 |
|
S2 |
C1 |
H4 |
106.413 |
S2 |
C1 |
H5 |
111.131 |
|
S2 |
C1 |
H6 |
111.131 |
H4 |
C1 |
H5 |
108.899 |
|
H4 |
C1 |
H6 |
108.899 |
H5 |
C1 |
H6 |
110.248 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.