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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
CCSD=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0483 |
1.1535 |
0.0000 |
|
1.1544 |
-0.0130 |
0.0000 |
| S2 |
-0.0483 |
-0.6673 |
0.0000 |
|
-0.6655 |
-0.0686 |
0.0000 |
| H3 |
1.2913 |
-0.8174 |
0.0000 |
|
-0.8565 |
1.2657 |
0.0000 |
| H4 |
-1.0967 |
1.4631 |
0.0000 |
|
1.4960 |
-1.0514 |
0.0000 |
| H5 |
0.4335 |
1.5551 |
0.8952 |
|
1.5411 |
0.4808 |
0.8952 |
| H6 |
0.4335 |
1.5551 |
-0.8952 |
|
1.5411 |
0.4808 |
-0.8952 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8207 |
2.3830 |
1.0932 |
1.0930 |
1.0930 |
| S2 |
1.8207 |
| 1.3480 |
2.3744 |
2.4439 |
2.4439 |
| H3 |
2.3830 |
1.3480 |
| 3.3020 |
2.6769 |
2.6769 |
| H4 |
1.0932 |
2.3744 |
3.3020 |
| 1.7752 |
1.7752 |
| H5 |
1.0930 |
2.4439 |
2.6769 |
1.7752 |
| 1.7904 |
| H6 |
1.0930 |
2.4439 |
2.6769 |
1.7752 |
1.7904 |
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Maximum atom distance is 3.3020Å
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 |
96.393 |
|
S2 |
C1 |
H4 |
106.456 |
|
S2 |
C1 |
H5 |
111.558 |
|
S2 |
C1 |
H6 |
111.558 |
|
H4 |
C1 |
H5 |
108.577 |
|
H4 |
C1 |
H6 |
108.577 |
|
H5 |
C1 |
H6 |
109.967 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.