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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
B3LYPultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6595 |
|
0.0000 |
0.6595 |
0.0000 |
| C2 |
0.0000 |
1.3908 |
-0.5127 |
|
1.3908 |
-0.5127 |
0.0000 |
| C3 |
0.0000 |
-1.3908 |
-0.5127 |
|
-1.3908 |
-0.5127 |
0.0000 |
| H4 |
0.0000 |
2.3046 |
0.0780 |
|
2.3046 |
0.0780 |
0.0000 |
| H5 |
0.0000 |
-2.3046 |
0.0780 |
|
-2.3046 |
0.0780 |
0.0000 |
| H6 |
0.8914 |
1.3754 |
-1.1389 |
|
1.3754 |
-1.1389 |
0.8914 |
| H7 |
-0.8914 |
1.3754 |
-1.1389 |
|
1.3754 |
-1.1389 |
-0.8914 |
| H8 |
-0.8914 |
-1.3754 |
-1.1389 |
|
-1.3754 |
-1.1389 |
-0.8914 |
| H9 |
0.8914 |
-1.3754 |
-1.1389 |
|
-1.3754 |
-1.1389 |
0.8914 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8189 |
1.8189 |
2.3769 |
2.3769 |
2.4332 |
2.4332 |
2.4332 |
2.4332 |
| C2 |
1.8189 |
| 2.7816 |
1.0881 |
3.7423 |
1.0895 |
1.0895 |
2.9729 |
2.9729 |
| C3 |
1.8189 |
2.7816 |
| 3.7423 |
1.0881 |
2.9729 |
2.9729 |
1.0895 |
1.0895 |
| H4 |
2.3769 |
1.0881 |
3.7423 |
| 4.6093 |
1.7717 |
1.7717 |
3.9772 |
3.9772 |
| H5 |
2.3769 |
3.7423 |
1.0881 |
4.6093 |
| 3.9772 |
3.9772 |
1.7717 |
1.7717 |
| H6 |
2.4332 |
1.0895 |
2.9729 |
1.7717 |
3.9772 |
| 1.7828 |
3.2779 |
2.7507 |
| H7 |
2.4332 |
1.0895 |
2.9729 |
1.7717 |
3.9772 |
1.7828 |
| 2.7507 |
3.2779 |
| H8 |
2.4332 |
2.9729 |
1.0895 |
3.9772 |
1.7717 |
3.2779 |
2.7507 |
| 1.7828 |
| H9 |
2.4332 |
2.9729 |
1.0895 |
3.9772 |
1.7717 |
2.7507 |
3.2779 |
1.7828 |
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Maximum atom distance is 4.6093Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
99.747 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
106.995 |
|
S1 |
C2 |
H6 |
111.076 |
|
S1 |
C2 |
H7 |
111.076 |
|
S1 |
C3 |
H5 |
106.995 |
|
S1 |
C3 |
H8 |
111.076 |
|
S1 |
C3 |
H9 |
111.076 |
|
H4 |
C2 |
H6 |
108.900 |
|
H4 |
C2 |
H7 |
108.900 |
|
H5 |
C3 |
H8 |
108.900 |
|
H5 |
C3 |
H9 |
108.900 |
|
H6 |
C2 |
H7 |
109.808 |
|
H8 |
C3 |
H9 |
109.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.