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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0481 |
1.1599 |
0.0000 |
|
1.1608 |
-0.0122 |
0.0000 |
| S2 |
-0.0481 |
-0.6693 |
0.0000 |
|
-0.6675 |
-0.0688 |
0.0000 |
| H3 |
1.2976 |
-0.8293 |
0.0000 |
|
-0.8691 |
1.2713 |
0.0000 |
| H4 |
-1.1023 |
1.4608 |
0.0000 |
|
1.4943 |
-1.0565 |
0.0000 |
| H5 |
0.4318 |
1.5590 |
0.9001 |
|
1.5449 |
0.4798 |
0.9001 |
| H6 |
0.4318 |
1.5590 |
-0.9001 |
|
1.5449 |
0.4798 |
-0.9001 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8292 |
2.4016 |
1.0963 |
1.0954 |
1.0954 |
| S2 |
1.8292 |
| 1.3552 |
2.3767 |
2.4507 |
2.4507 |
| H3 |
2.4016 |
1.3552 |
| 3.3172 |
2.6951 |
2.6951 |
| H4 |
1.0963 |
2.3767 |
3.3172 |
| 1.7813 |
1.7813 |
| H5 |
1.0954 |
2.4507 |
2.6951 |
1.7813 |
| 1.8002 |
| H6 |
1.0954 |
2.4507 |
2.6951 |
1.7813 |
1.8002 |
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Maximum atom distance is 3.3172Å
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 |
96.778 |
|
S2 |
C1 |
H4 |
105.933 |
|
S2 |
C1 |
H5 |
111.368 |
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S2 |
C1 |
H6 |
111.368 |
|
H4 |
C1 |
H5 |
108.739 |
|
H4 |
C1 |
H6 |
108.739 |
|
H5 |
C1 |
H6 |
110.524 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.