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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/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6632 |
|
0.0000 |
0.6632 |
0.0000 |
| C2 |
0.0000 |
1.3945 |
-0.5152 |
|
1.3945 |
-0.5152 |
0.0000 |
| C3 |
0.0000 |
-1.3945 |
-0.5152 |
|
-1.3945 |
-0.5152 |
0.0000 |
| H4 |
0.0000 |
2.3137 |
0.0755 |
|
2.3137 |
0.0755 |
0.0000 |
| H5 |
0.0000 |
-2.3137 |
0.0755 |
|
-2.3137 |
0.0755 |
0.0000 |
| H6 |
0.8946 |
1.3814 |
-1.1449 |
|
1.3814 |
-1.1449 |
0.8946 |
| H7 |
-0.8946 |
1.3814 |
-1.1449 |
|
1.3814 |
-1.1449 |
-0.8946 |
| H8 |
-0.8946 |
-1.3814 |
-1.1449 |
|
-1.3814 |
-1.1449 |
-0.8946 |
| H9 |
0.8946 |
-1.3814 |
-1.1449 |
|
-1.3814 |
-1.1449 |
0.8946 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8257 |
1.8257 |
2.3871 |
2.3871 |
2.4450 |
2.4450 |
2.4450 |
2.4450 |
| C2 |
1.8257 |
| 2.7890 |
1.0926 |
3.7549 |
1.0941 |
1.0941 |
2.9837 |
2.9837 |
| C3 |
1.8257 |
2.7890 |
| 3.7549 |
1.0926 |
2.9837 |
2.9837 |
1.0941 |
1.0941 |
| H4 |
2.3871 |
1.0926 |
3.7549 |
| 4.6273 |
1.7774 |
1.7774 |
3.9929 |
3.9929 |
| H5 |
2.3871 |
3.7549 |
1.0926 |
4.6273 |
| 3.9929 |
3.9929 |
1.7774 |
1.7774 |
| H6 |
2.4450 |
1.0941 |
2.9837 |
1.7774 |
3.9929 |
| 1.7893 |
3.2916 |
2.7627 |
| H7 |
2.4450 |
1.0941 |
2.9837 |
1.7774 |
3.9929 |
1.7893 |
| 2.7627 |
3.2916 |
| H8 |
2.4450 |
2.9837 |
1.0941 |
3.9929 |
1.7774 |
3.2916 |
2.7627 |
| 1.7893 |
| H9 |
2.4450 |
2.9837 |
1.0941 |
3.9929 |
1.7774 |
2.7627 |
3.2916 |
1.7893 |
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Maximum atom distance is 4.6273Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
99.604 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.076 |
|
S1 |
C2 |
H6 |
111.244 |
|
S1 |
C2 |
H7 |
111.244 |
|
S1 |
C3 |
H5 |
107.076 |
|
S1 |
C3 |
H8 |
111.244 |
|
S1 |
C3 |
H9 |
111.244 |
|
H4 |
C2 |
H6 |
108.738 |
|
H4 |
C2 |
H7 |
108.738 |
|
H5 |
C3 |
H8 |
108.738 |
|
H5 |
C3 |
H9 |
108.738 |
|
H6 |
C2 |
H7 |
109.704 |
|
H8 |
C3 |
H9 |
109.704 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.