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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
B3PW91/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6661 |
|
0.0000 |
0.6661 |
0.0000 |
| C2 |
0.0000 |
1.3813 |
-0.5165 |
|
1.3813 |
-0.5165 |
0.0000 |
| C3 |
0.0000 |
-1.3813 |
-0.5165 |
|
-1.3813 |
-0.5165 |
0.0000 |
| H4 |
0.0000 |
2.3091 |
0.0648 |
|
2.3091 |
0.0648 |
0.0000 |
| H5 |
0.0000 |
-2.3091 |
0.0648 |
|
-2.3091 |
0.0648 |
0.0000 |
| H6 |
0.8956 |
1.3602 |
-1.1471 |
|
1.3602 |
-1.1471 |
0.8956 |
| H7 |
-0.8956 |
1.3602 |
-1.1471 |
|
1.3602 |
-1.1471 |
-0.8956 |
| H8 |
-0.8956 |
-1.3602 |
-1.1471 |
|
-1.3602 |
-1.1471 |
-0.8956 |
| H9 |
0.8956 |
-1.3602 |
-1.1471 |
|
-1.3602 |
-1.1471 |
0.8956 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8184 |
1.8184 |
2.3861 |
2.3861 |
2.4372 |
2.4372 |
2.4372 |
2.4372 |
| C2 |
1.8184 |
| 2.7627 |
1.0949 |
3.7360 |
1.0955 |
1.0955 |
2.9522 |
2.9522 |
| C3 |
1.8184 |
2.7627 |
| 3.7360 |
1.0949 |
2.9522 |
2.9522 |
1.0955 |
1.0955 |
| H4 |
2.3861 |
1.0949 |
3.7360 |
| 4.6183 |
1.7808 |
1.7808 |
3.9667 |
3.9667 |
| H5 |
2.3861 |
3.7360 |
1.0949 |
4.6183 |
| 3.9667 |
3.9667 |
1.7808 |
1.7808 |
| H6 |
2.4372 |
1.0955 |
2.9522 |
1.7808 |
3.9667 |
| 1.7912 |
3.2571 |
2.7204 |
| H7 |
2.4372 |
1.0955 |
2.9522 |
1.7808 |
3.9667 |
1.7912 |
| 2.7204 |
3.2571 |
| H8 |
2.4372 |
2.9522 |
1.0955 |
3.9667 |
1.7808 |
3.2571 |
2.7204 |
| 1.7912 |
| H9 |
2.4372 |
2.9522 |
1.0955 |
3.9667 |
1.7808 |
2.7204 |
3.2571 |
1.7912 |
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Maximum atom distance is 4.6183Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
98.865 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.364 |
|
S1 |
C2 |
H6 |
111.081 |
|
S1 |
C2 |
H7 |
111.081 |
|
S1 |
C3 |
H5 |
107.364 |
|
S1 |
C3 |
H8 |
111.081 |
|
S1 |
C3 |
H9 |
111.081 |
|
H4 |
C2 |
H6 |
108.782 |
|
H4 |
C2 |
H7 |
108.782 |
|
H5 |
C3 |
H8 |
108.782 |
|
H5 |
C3 |
H9 |
108.782 |
|
H6 |
C2 |
H7 |
109.670 |
|
H8 |
C3 |
H9 |
109.670 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.