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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
PBEPBEultrafine/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 |
0.6654 |
|
0.0000 |
0.6654 |
0.0000 |
| C2 |
0.0000 |
1.3908 |
-0.5160 |
|
1.3908 |
-0.5160 |
0.0000 |
| C3 |
0.0000 |
-1.3908 |
-0.5160 |
|
-1.3908 |
-0.5160 |
0.0000 |
| H4 |
0.0000 |
2.3187 |
0.0770 |
|
2.3187 |
0.0770 |
0.0000 |
| H5 |
0.0000 |
-2.3187 |
0.0770 |
|
-2.3187 |
0.0770 |
0.0000 |
| H6 |
0.9013 |
1.3788 |
-1.1521 |
|
1.3788 |
-1.1521 |
0.9013 |
| H7 |
-0.9013 |
1.3788 |
-1.1521 |
|
1.3788 |
-1.1521 |
-0.9013 |
| H8 |
-0.9013 |
-1.3788 |
-1.1521 |
|
-1.3788 |
-1.1521 |
-0.9013 |
| H9 |
0.9013 |
-1.3788 |
-1.1521 |
|
-1.3788 |
-1.1521 |
0.9013 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8249 |
1.8249 |
2.3922 |
2.3922 |
2.4529 |
2.4529 |
2.4529 |
2.4529 |
| C2 |
1.8249 |
| 2.7816 |
1.1013 |
3.7566 |
1.1032 |
1.1032 |
2.9812 |
2.9812 |
| C3 |
1.8249 |
2.7816 |
| 3.7566 |
1.1013 |
2.9812 |
2.9812 |
1.1032 |
1.1032 |
| H4 |
2.3922 |
1.1013 |
3.7566 |
| 4.6375 |
1.7906 |
1.7906 |
3.9993 |
3.9993 |
| H5 |
2.3922 |
3.7566 |
1.1013 |
4.6375 |
| 3.9993 |
3.9993 |
1.7906 |
1.7906 |
| H6 |
2.4529 |
1.1032 |
2.9812 |
1.7906 |
3.9993 |
| 1.8025 |
3.2944 |
2.7576 |
| H7 |
2.4529 |
1.1032 |
2.9812 |
1.7906 |
3.9993 |
1.8025 |
| 2.7576 |
3.2944 |
| H8 |
2.4529 |
2.9812 |
1.1032 |
3.9993 |
1.7906 |
3.2944 |
2.7576 |
| 1.8025 |
| H9 |
2.4529 |
2.9812 |
1.1032 |
3.9993 |
1.7906 |
2.7576 |
3.2944 |
1.8025 |
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Maximum atom distance is 4.6375Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
99.305 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.071 |
|
S1 |
C2 |
H6 |
111.406 |
|
S1 |
C2 |
H7 |
111.406 |
|
S1 |
C3 |
H5 |
107.071 |
|
S1 |
C3 |
H8 |
111.406 |
|
S1 |
C3 |
H9 |
111.406 |
|
H4 |
C2 |
H6 |
108.641 |
|
H4 |
C2 |
H7 |
108.641 |
|
H5 |
C3 |
H8 |
108.641 |
|
H5 |
C3 |
H9 |
108.641 |
|
H6 |
C2 |
H7 |
109.570 |
|
H8 |
C3 |
H9 |
109.570 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.