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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
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6615 |
|
0.0000 |
0.6615 |
0.0000 |
| C2 |
0.0000 |
1.3732 |
-0.5120 |
|
1.3732 |
-0.5120 |
0.0000 |
| C3 |
0.0000 |
-1.3732 |
-0.5120 |
|
-1.3732 |
-0.5120 |
0.0000 |
| H4 |
0.0000 |
2.2979 |
0.0620 |
|
2.2979 |
0.0620 |
0.0000 |
| H5 |
0.0000 |
-2.2979 |
0.0620 |
|
-2.2979 |
0.0620 |
0.0000 |
| H6 |
0.8894 |
1.3543 |
-1.1410 |
|
1.3543 |
-1.1410 |
0.8894 |
| H7 |
-0.8894 |
1.3543 |
-1.1410 |
|
1.3543 |
-1.1410 |
-0.8894 |
| H8 |
-0.8894 |
-1.3543 |
-1.1410 |
|
-1.3543 |
-1.1410 |
-0.8894 |
| H9 |
0.8894 |
-1.3543 |
-1.1410 |
|
-1.3543 |
-1.1410 |
0.8894 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8063 |
1.8063 |
2.3748 |
2.3748 |
2.4237 |
2.4237 |
2.4237 |
2.4237 |
| C2 |
1.8063 |
| 2.7464 |
1.0884 |
3.7157 |
1.0895 |
1.0895 |
2.9369 |
2.9369 |
| C3 |
1.8063 |
2.7464 |
| 3.7157 |
1.0884 |
2.9369 |
2.9369 |
1.0895 |
1.0895 |
| H4 |
2.3748 |
1.0884 |
3.7157 |
| 4.5959 |
1.7689 |
1.7689 |
3.9468 |
3.9468 |
| H5 |
2.3748 |
3.7157 |
1.0884 |
4.5959 |
| 3.9468 |
3.9468 |
1.7689 |
1.7689 |
| H6 |
2.4237 |
1.0895 |
2.9369 |
1.7689 |
3.9468 |
| 1.7789 |
3.2405 |
2.7085 |
| H7 |
2.4237 |
1.0895 |
2.9369 |
1.7689 |
3.9468 |
1.7789 |
| 2.7085 |
3.2405 |
| H8 |
2.4237 |
2.9369 |
1.0895 |
3.9468 |
1.7689 |
3.2405 |
2.7085 |
| 1.7789 |
| H9 |
2.4237 |
2.9369 |
1.0895 |
3.9468 |
1.7689 |
2.7085 |
3.2405 |
1.7789 |
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Maximum atom distance is 4.5959Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
98.966 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.653 |
|
S1 |
C2 |
H6 |
111.214 |
|
S1 |
C2 |
H7 |
111.214 |
|
S1 |
C3 |
H5 |
107.653 |
|
S1 |
C3 |
H8 |
111.214 |
|
S1 |
C3 |
H9 |
111.214 |
|
H4 |
C2 |
H6 |
108.616 |
|
H4 |
C2 |
H7 |
108.616 |
|
H5 |
C3 |
H8 |
108.616 |
|
H5 |
C3 |
H9 |
108.616 |
|
H6 |
C2 |
H7 |
109.441 |
|
H8 |
C3 |
H9 |
109.441 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.