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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3S (thiomethoxy)
2A' C3V
1910171554
InChI=1S/CH3S/c1-2/h1H3 INChIKey=QSLPNSWXUQHVLP-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1046 |
0.0000 |
-0.0089 |
|
-1.1046 |
0.0000 |
-0.0101 |
| S2 |
0.6920 |
0.0000 |
-0.0019 |
|
0.6920 |
0.0000 |
-0.0012 |
| H3 |
-1.4254 |
-0.0002 |
1.0399 |
|
-1.4265 |
-0.0002 |
1.0384 |
| H4 |
-1.5097 |
0.8982 |
-0.4780 |
|
-1.5092 |
0.8982 |
-0.4796 |
| H5 |
-1.5097 |
-0.8980 |
-0.4783 |
|
-1.5092 |
-0.8980 |
-0.4799 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
| C1 |
| 1.7966 |
1.0968 |
1.0913 |
1.0913 |
| S2 |
1.7966 |
| 2.3598 |
2.4251 |
2.4251 |
| H3 |
1.0968 |
2.3598 |
| 1.7659 |
1.7658 |
| H4 |
1.0913 |
2.4251 |
1.7659 |
| 1.7962 |
| H5 |
1.0913 |
2.4251 |
1.7658 |
1.7962 |
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Maximum atom distance is 2.4251Å
between atoms S2 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 |
|
S2 |
C1 |
H3 |
106.783 |
|
S2 |
C1 |
H4 |
111.895 |
|
S2 |
C1 |
H5 |
111.894 |
|
H3 |
C1 |
H4 |
107.615 |
|
H3 |
C1 |
H5 |
107.614 |
|
H4 |
C1 |
H5 |
110.770 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.