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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
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0488 |
1.1814 |
0.0000 |
|
1.1823 |
-0.0127 |
0.0000 |
| S2 |
-0.0488 |
-0.6803 |
0.0000 |
|
-0.6785 |
-0.0695 |
0.0000 |
| H3 |
1.3093 |
-0.8408 |
0.0000 |
|
-0.8804 |
1.2830 |
0.0000 |
| H4 |
-1.1095 |
1.4833 |
0.0000 |
|
1.5164 |
-1.0638 |
0.0000 |
| H5 |
0.4370 |
1.5768 |
0.9065 |
|
1.5627 |
0.4849 |
0.9065 |
| H6 |
0.4370 |
1.5768 |
-0.9065 |
|
1.5627 |
0.4849 |
-0.9065 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
| 1.8616 |
2.4359 |
1.1029 |
1.1019 |
1.1019 |
| S2 |
1.8616 |
| 1.3675 |
2.4096 |
2.4803 |
2.4803 |
| H3 |
2.4359 |
1.3675 |
| 3.3544 |
2.7253 |
2.7253 |
| H4 |
1.1029 |
2.4096 |
3.3544 |
| 1.7951 |
1.7951 |
| H5 |
1.1019 |
2.4803 |
2.7253 |
1.7951 |
| 1.8131 |
| H6 |
1.1019 |
2.4803 |
2.7253 |
1.7951 |
1.8131 |
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Maximum atom distance is 3.3544Å
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 |
96.742 |
|
S2 |
C1 |
H4 |
105.887 |
|
S2 |
C1 |
H5 |
111.028 |
|
S2 |
C1 |
H6 |
111.028 |
|
H4 |
C1 |
H5 |
109.016 |
|
H4 |
C1 |
H6 |
109.016 |
|
H5 |
C1 |
H6 |
110.713 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.