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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0479 |
1.1481 |
0.0000 |
|
1.1490 |
-0.0125 |
0.0000 |
| S2 |
-0.0479 |
-0.6644 |
0.0000 |
|
-0.6626 |
-0.0683 |
0.0000 |
| H3 |
1.2859 |
-0.8201 |
0.0000 |
|
-0.8593 |
1.2600 |
0.0000 |
| H4 |
-1.0915 |
1.4595 |
0.0000 |
|
1.4925 |
-1.0461 |
0.0000 |
| H5 |
0.4296 |
1.5509 |
0.8914 |
|
1.5370 |
0.4772 |
0.8914 |
| H6 |
0.4296 |
1.5509 |
-0.8914 |
|
1.5370 |
0.4772 |
-0.8914 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8124 |
2.3775 |
1.0891 |
1.0886 |
1.0886 |
| S2 |
1.8124 |
| 1.3428 |
2.3664 |
2.4352 |
2.4352 |
| H3 |
2.3775 |
1.3428 |
| 3.2937 |
2.6739 |
2.6739 |
| H4 |
1.0891 |
2.3664 |
3.2937 |
| 1.7654 |
1.7654 |
| H5 |
1.0886 |
2.4352 |
2.6739 |
1.7654 |
| 1.7829 |
| H6 |
1.0886 |
2.4352 |
2.6739 |
1.7654 |
1.7829 |
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Maximum atom distance is 3.2937Å
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 |
96.662 |
|
S2 |
C1 |
H4 |
106.618 |
|
S2 |
C1 |
H5 |
111.721 |
|
S2 |
C1 |
H6 |
111.721 |
|
H4 |
C1 |
H5 |
108.330 |
|
H4 |
C1 |
H6 |
108.330 |
|
H5 |
C1 |
H6 |
109.953 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.