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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
QCISD/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0485 |
1.1662 |
0.0000 |
|
1.1671 |
-0.0137 |
0.0000 |
S2 |
-0.0485 |
-0.6735 |
0.0000 |
|
-0.6717 |
-0.0685 |
0.0000 |
H3 |
1.2876 |
-0.8238 |
0.0000 |
|
-0.8619 |
1.2625 |
0.0000 |
H4 |
-1.0993 |
1.4804 |
0.0000 |
|
1.5125 |
-1.0547 |
0.0000 |
H5 |
0.4391 |
1.5609 |
0.8980 |
|
1.5471 |
0.4855 |
0.8980 |
H6 |
0.4391 |
1.5609 |
-0.8980 |
|
1.5471 |
0.4855 |
-0.8980 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
H3 |
H4 |
H5 |
H6 |
C1 |
| 1.8397 |
2.3969 |
1.0968 |
1.0954 |
1.0954 |
S2 |
1.8397 |
| 1.3445 |
2.3965 |
2.4569 |
2.4569 |
H3 |
2.3969 |
1.3445 |
| 3.3176 |
2.6857 |
2.6857 |
H4 |
1.0968 |
2.3965 |
3.3176 |
| 1.7832 |
1.7832 |
H5 |
1.0954 |
2.4569 |
2.6857 |
1.7832 |
| 1.7960 |
H6 |
1.0954 |
2.4569 |
2.6857 |
1.7832 |
1.7960 |
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Maximum atom distance is 3.3176Å
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 |
96.422 |
|
S2 |
C1 |
H4 |
106.648 |
S2 |
C1 |
H5 |
111.119 |
|
S2 |
C1 |
H6 |
111.119 |
H4 |
C1 |
H5 |
108.860 |
|
H4 |
C1 |
H6 |
108.860 |
H5 |
C1 |
H6 |
110.125 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.