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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
HF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1130 |
0.0000 |
-0.0056 |
|
1.1130 |
0.0000 |
-0.0048 |
| S2 |
-0.6944 |
0.0000 |
-0.0015 |
|
-0.6944 |
0.0000 |
-0.0020 |
| H3 |
1.4361 |
-0.0010 |
1.0291 |
|
1.4353 |
-0.0010 |
1.0302 |
| H4 |
1.4984 |
-0.8869 |
-0.4868 |
|
1.4988 |
-0.8869 |
-0.4857 |
| H5 |
1.4985 |
0.8878 |
-0.4852 |
|
1.4989 |
0.8878 |
-0.4840 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
H5 |
| C1 |
| 1.8074 |
1.0840 |
1.0802 |
1.0802 |
| S2 |
1.8074 |
| 2.3667 |
2.4147 |
2.4148 |
| H3 |
1.0840 |
2.3667 |
| 1.7569 |
1.7570 |
| H4 |
1.0802 |
2.4147 |
1.7569 |
| 1.7748 |
| H5 |
1.0802 |
2.4148 |
1.7570 |
1.7748 |
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Maximum atom distance is 2.4148Å
between atoms S2 and H5.
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 |
107.209 |
|
S2 |
C1 |
H4 |
110.969 |
|
S2 |
C1 |
H5 |
110.975 |
|
H3 |
C1 |
H4 |
108.547 |
|
H3 |
C1 |
H5 |
108.551 |
|
H4 |
C1 |
H5 |
110.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.