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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 CH3SCH3 (Dimethyl sulfide)
1A1 C2V
1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6691 |
|
0.0000 |
0.6691 |
0.0000 |
| C2 |
0.0000 |
1.3910 |
-0.5197 |
|
1.3910 |
-0.5197 |
0.0000 |
| C3 |
0.0000 |
-1.3910 |
-0.5197 |
|
-1.3910 |
-0.5197 |
0.0000 |
| H4 |
0.0000 |
2.3161 |
0.0637 |
|
2.3161 |
0.0637 |
0.0000 |
| H5 |
0.0000 |
-2.3161 |
0.0637 |
|
-2.3161 |
0.0637 |
0.0000 |
| H6 |
0.8949 |
1.3684 |
-1.1491 |
|
1.3684 |
-1.1491 |
0.8949 |
| H7 |
-0.8949 |
1.3684 |
-1.1491 |
|
1.3684 |
-1.1491 |
-0.8949 |
| H8 |
-0.8949 |
-1.3684 |
-1.1491 |
|
-1.3684 |
-1.1491 |
-0.8949 |
| H9 |
0.8949 |
-1.3684 |
-1.1491 |
|
-1.3684 |
-1.1491 |
0.8949 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8298 |
1.8298 |
2.3940 |
2.3940 |
2.4452 |
2.4452 |
2.4452 |
2.4452 |
| C2 |
1.8298 |
| 2.7821 |
1.0937 |
3.7528 |
1.0943 |
1.0943 |
2.9684 |
2.9684 |
| C3 |
1.8298 |
2.7821 |
| 3.7528 |
1.0937 |
2.9684 |
2.9684 |
1.0943 |
1.0943 |
| H4 |
2.3940 |
1.0937 |
3.7528 |
| 4.6323 |
1.7804 |
1.7804 |
3.9809 |
3.9809 |
| H5 |
2.3940 |
3.7528 |
1.0937 |
4.6323 |
| 3.9809 |
3.9809 |
1.7804 |
1.7804 |
| H6 |
2.4452 |
1.0943 |
2.9684 |
1.7804 |
3.9809 |
| 1.7897 |
3.2700 |
2.7368 |
| H7 |
2.4452 |
1.0943 |
2.9684 |
1.7804 |
3.9809 |
1.7897 |
| 2.7368 |
3.2700 |
| H8 |
2.4452 |
2.9684 |
1.0943 |
3.9809 |
1.7804 |
3.2700 |
2.7368 |
| 1.7897 |
| H9 |
2.4452 |
2.9684 |
1.0943 |
3.9809 |
1.7804 |
2.7368 |
3.2700 |
1.7897 |
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Maximum atom distance is 4.6323Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
98.968 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.251 |
|
S1 |
C2 |
H6 |
110.975 |
|
S1 |
C2 |
H7 |
110.975 |
|
S1 |
C3 |
H5 |
107.251 |
|
S1 |
C3 |
H8 |
110.975 |
|
S1 |
C3 |
H9 |
110.975 |
|
H4 |
C2 |
H6 |
108.923 |
|
H4 |
C2 |
H7 |
108.923 |
|
H5 |
C3 |
H8 |
108.923 |
|
H5 |
C3 |
H9 |
108.923 |
|
H6 |
C2 |
H7 |
109.719 |
|
H8 |
C3 |
H9 |
109.719 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.