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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
MP2/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0484 |
1.1615 |
0.0000 |
|
1.1624 |
-0.0133 |
0.0000 |
| S2 |
-0.0484 |
-0.6706 |
0.0000 |
|
-0.6688 |
-0.0687 |
0.0000 |
| H3 |
1.2932 |
-0.8240 |
0.0000 |
|
-0.8628 |
1.2676 |
0.0000 |
| H4 |
-1.0961 |
1.4689 |
0.0000 |
|
1.5014 |
-1.0512 |
0.0000 |
| H5 |
0.4344 |
1.5579 |
0.8951 |
|
1.5440 |
0.4814 |
0.8951 |
| H6 |
0.4344 |
1.5579 |
-0.8951 |
|
1.5440 |
0.4814 |
-0.8951 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8321 |
2.3963 |
1.0919 |
1.0915 |
1.0915 |
| S2 |
1.8321 |
| 1.3504 |
2.3823 |
2.4496 |
2.4496 |
| H3 |
2.3963 |
1.3504 |
| 3.3115 |
2.6855 |
2.6855 |
| H4 |
1.0919 |
2.3823 |
3.3115 |
| 1.7753 |
1.7753 |
| H5 |
1.0915 |
2.4496 |
2.6855 |
1.7753 |
| 1.7901 |
| H6 |
1.0915 |
2.4496 |
2.6855 |
1.7753 |
1.7901 |
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Maximum atom distance is 3.3115Å
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 |
96.523 |
|
S2 |
C1 |
H4 |
106.352 |
|
S2 |
C1 |
H5 |
111.293 |
|
S2 |
C1 |
H6 |
111.293 |
|
H4 |
C1 |
H5 |
108.799 |
|
H4 |
C1 |
H6 |
108.799 |
|
H5 |
C1 |
H6 |
110.173 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.