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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
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0495 |
1.1419 |
0.0000 |
|
1.1428 |
-0.0173 |
0.0000 |
| S2 |
-0.0495 |
-0.6680 |
0.0000 |
|
-0.6663 |
-0.0684 |
0.0000 |
| H3 |
1.3011 |
-0.7690 |
0.0000 |
|
-0.8055 |
1.2789 |
0.0000 |
| H4 |
-1.0914 |
1.4826 |
0.0000 |
|
1.5128 |
-1.0491 |
0.0000 |
| H5 |
0.4402 |
1.5613 |
0.8896 |
|
1.5483 |
0.4841 |
0.8896 |
| H6 |
0.4402 |
1.5613 |
-0.8896 |
|
1.5483 |
0.4841 |
-0.8896 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8098 |
2.3400 |
1.0961 |
1.0987 |
1.0987 |
| S2 |
1.8098 |
| 1.3545 |
2.3896 |
2.4497 |
2.4497 |
| H3 |
2.3400 |
1.3545 |
| 3.2854 |
2.6388 |
2.6388 |
| H4 |
1.0961 |
2.3896 |
3.2854 |
| 1.7729 |
1.7729 |
| H5 |
1.0987 |
2.4497 |
2.6388 |
1.7729 |
| 1.7791 |
| H6 |
1.0987 |
2.4497 |
2.6388 |
1.7729 |
1.7791 |
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Maximum atom distance is 3.2854Å
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 |
94.279 |
|
S2 |
C1 |
H4 |
108.111 |
|
S2 |
C1 |
H5 |
112.446 |
|
S2 |
C1 |
H6 |
112.446 |
|
H4 |
C1 |
H5 |
107.755 |
|
H4 |
C1 |
H6 |
107.755 |
|
H5 |
C1 |
H6 |
108.125 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.