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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/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0476 |
1.1531 |
0.0000 |
|
1.1513 |
-0.0804 |
0.0000 |
| S2 |
-0.0476 |
-0.6628 |
0.0000 |
|
-0.6639 |
-0.0288 |
0.0000 |
| H3 |
1.2684 |
-0.8520 |
0.0000 |
|
-0.8156 |
1.2921 |
0.0000 |
| H4 |
-1.0838 |
1.4577 |
0.0000 |
|
1.4263 |
-1.1249 |
0.0000 |
| H5 |
0.4318 |
1.5405 |
0.8853 |
|
1.5521 |
0.3878 |
0.8853 |
| H6 |
0.4318 |
1.5405 |
-0.8853 |
|
1.5521 |
0.3878 |
-0.8853 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8160 |
2.3984 |
1.0800 |
1.0788 |
1.0788 |
| S2 |
1.8160 |
| 1.3295 |
2.3602 |
2.4224 |
2.4224 |
| H3 |
2.3984 |
1.3295 |
| 3.2966 |
2.6847 |
2.6847 |
| H4 |
1.0800 |
2.3602 |
3.2966 |
| 1.7572 |
1.7572 |
| H5 |
1.0788 |
2.4224 |
2.6847 |
1.7572 |
| 1.7707 |
| H6 |
1.0788 |
2.4224 |
2.6847 |
1.7572 |
1.7707 |
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Maximum atom distance is 3.2966Å
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 |
98.180 |
|
S2 |
C1 |
H4 |
106.382 |
|
S2 |
C1 |
H5 |
111.043 |
|
S2 |
C1 |
H6 |
111.043 |
|
H4 |
C1 |
H5 |
108.974 |
|
H4 |
C1 |
H6 |
108.974 |
|
H5 |
C1 |
H6 |
110.309 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.