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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
PBEPBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0481 |
1.1603 |
0.0000 |
|
1.1613 |
-0.0121 |
0.0000 |
| S2 |
-0.0481 |
-0.6692 |
0.0000 |
|
-0.6674 |
-0.0689 |
0.0000 |
| H3 |
1.2972 |
-0.8318 |
0.0000 |
|
-0.8717 |
1.2708 |
0.0000 |
| H4 |
-1.1023 |
1.4611 |
0.0000 |
|
1.4946 |
-1.0564 |
0.0000 |
| H5 |
0.4321 |
1.5582 |
0.9002 |
|
1.5441 |
0.4803 |
0.9002 |
| H6 |
0.4321 |
1.5582 |
-0.9002 |
|
1.5441 |
0.4803 |
-0.9002 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8296 |
2.4039 |
1.0962 |
1.0951 |
1.0951 |
| S2 |
1.8296 |
| 1.3552 |
2.3768 |
2.4500 |
2.4500 |
| H3 |
2.4039 |
1.3552 |
| 3.3189 |
2.6965 |
2.6965 |
| H4 |
1.0962 |
2.3768 |
3.3189 |
| 1.7816 |
1.7816 |
| H5 |
1.0951 |
2.4500 |
2.6965 |
1.7816 |
| 1.8005 |
| H6 |
1.0951 |
2.4500 |
2.6965 |
1.7816 |
1.8005 |
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Maximum atom distance is 3.3189Å
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 |
96.891 |
|
S2 |
C1 |
H4 |
105.923 |
|
S2 |
C1 |
H5 |
111.304 |
|
S2 |
C1 |
H6 |
111.304 |
|
H4 |
C1 |
H5 |
108.784 |
|
H4 |
C1 |
H6 |
108.784 |
|
H5 |
C1 |
H6 |
110.575 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.