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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=FULL/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0498 |
1.2087 |
0.0000 |
|
1.2096 |
-0.0139 |
0.0000 |
| S2 |
-0.0498 |
-0.6924 |
0.0000 |
|
-0.6906 |
-0.0703 |
0.0000 |
| H3 |
1.3171 |
-0.8593 |
0.0000 |
|
-0.8981 |
1.2910 |
0.0000 |
| H4 |
-1.1014 |
1.5052 |
0.0000 |
|
1.5372 |
-1.0562 |
0.0000 |
| H5 |
0.4397 |
1.5902 |
0.8990 |
|
1.5764 |
0.4867 |
0.8990 |
| H6 |
0.4397 |
1.5902 |
-0.8990 |
|
1.5764 |
0.4867 |
-0.8990 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.9011 |
2.4789 |
1.0926 |
1.0924 |
1.0924 |
| S2 |
1.9011 |
| 1.3771 |
2.4362 |
2.5016 |
2.5016 |
| H3 |
2.4789 |
1.3771 |
| 3.3823 |
2.7528 |
2.7528 |
| H4 |
1.0926 |
2.4362 |
3.3823 |
| 1.7861 |
1.7861 |
| H5 |
1.0924 |
2.5016 |
2.7528 |
1.7861 |
| 1.7981 |
| H6 |
1.0924 |
2.5016 |
2.7528 |
1.7861 |
1.7981 |
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Maximum atom distance is 3.3823Å
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 |
96.962 |
|
S2 |
C1 |
H4 |
105.746 |
|
S2 |
C1 |
H5 |
110.439 |
|
S2 |
C1 |
H6 |
110.439 |
|
H4 |
C1 |
H5 |
109.661 |
|
H4 |
C1 |
H6 |
109.661 |
|
H5 |
C1 |
H6 |
110.771 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.