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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0480 |
1.1533 |
0.0000 |
|
1.1542 |
-0.0120 |
0.0000 |
| S2 |
-0.0480 |
-0.6662 |
0.0000 |
|
-0.6643 |
-0.0688 |
0.0000 |
| H3 |
1.2955 |
-0.8303 |
0.0000 |
|
-0.8704 |
1.2690 |
0.0000 |
| H4 |
-1.1028 |
1.4564 |
0.0000 |
|
1.4902 |
-1.0568 |
0.0000 |
| H5 |
0.4319 |
1.5562 |
0.9006 |
|
1.5420 |
0.4803 |
0.9006 |
| H6 |
0.4319 |
1.5562 |
-0.9006 |
|
1.5420 |
0.4803 |
-0.9006 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8195 |
2.3958 |
1.0975 |
1.0971 |
1.0971 |
| S2 |
1.8195 |
| 1.3535 |
2.3702 |
2.4455 |
2.4455 |
| H3 |
2.3958 |
1.3535 |
| 3.3138 |
2.6930 |
2.6930 |
| H4 |
1.0975 |
2.3702 |
3.3138 |
| 1.7822 |
1.7822 |
| H5 |
1.0971 |
2.4455 |
2.6930 |
1.7822 |
| 1.8011 |
| H6 |
1.0971 |
2.4455 |
2.6930 |
1.7822 |
1.8011 |
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Maximum atom distance is 3.3138Å
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 |
96.965 |
|
S2 |
C1 |
H4 |
106.034 |
|
S2 |
C1 |
H5 |
111.547 |
|
S2 |
C1 |
H6 |
111.547 |
|
H4 |
C1 |
H5 |
108.601 |
|
H4 |
C1 |
H6 |
108.601 |
|
H5 |
C1 |
H6 |
110.338 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.