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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
B2PLYP=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0482 |
1.1643 |
0.0000 |
|
1.1653 |
-0.0123 |
0.0000 |
| S2 |
-0.0482 |
-0.6710 |
0.0000 |
|
-0.6692 |
-0.0689 |
0.0000 |
| H3 |
1.2938 |
-0.8348 |
0.0000 |
|
-0.8743 |
1.2675 |
0.0000 |
| H4 |
-1.1012 |
1.4680 |
0.0000 |
|
1.5012 |
-1.0554 |
0.0000 |
| H5 |
0.4342 |
1.5588 |
0.9000 |
|
1.5447 |
0.4820 |
0.9000 |
| H6 |
0.4342 |
1.5588 |
-0.9000 |
|
1.5447 |
0.4820 |
-0.9000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8354 |
2.4079 |
1.0958 |
1.0947 |
1.0947 |
| S2 |
1.8354 |
| 1.3520 |
2.3841 |
2.4525 |
2.4525 |
| H3 |
2.4079 |
1.3520 |
| 3.3225 |
2.6979 |
2.6979 |
| H4 |
1.0958 |
2.3841 |
3.3225 |
| 1.7820 |
1.7820 |
| H5 |
1.0947 |
2.4525 |
2.6979 |
1.7820 |
| 1.8000 |
| H6 |
1.0947 |
2.4525 |
2.6979 |
1.7820 |
1.8000 |
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Maximum atom distance is 3.3225Å
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 |
96.958 |
|
S2 |
C1 |
H4 |
106.086 |
|
S2 |
C1 |
H5 |
111.122 |
|
S2 |
C1 |
H6 |
111.122 |
|
H4 |
C1 |
H5 |
108.881 |
|
H4 |
C1 |
H6 |
108.881 |
|
H5 |
C1 |
H6 |
110.599 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.