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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
HF/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6565 |
|
0.6565 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.3907 |
-0.5104 |
|
-0.5104 |
0.0000 |
1.3907 |
C3 |
0.0000 |
-1.3907 |
-0.5104 |
|
-0.5104 |
0.0000 |
-1.3907 |
H4 |
0.0000 |
2.2998 |
0.0747 |
|
0.0747 |
0.0000 |
2.2998 |
H5 |
0.0000 |
-2.2998 |
0.0747 |
|
0.0747 |
0.0000 |
-2.2998 |
H6 |
0.8852 |
1.3735 |
-1.1321 |
|
-1.1321 |
0.8852 |
1.3735 |
H7 |
-0.8852 |
1.3735 |
-1.1321 |
|
-1.1321 |
-0.8852 |
1.3735 |
H8 |
-0.8852 |
-1.3735 |
-1.1321 |
|
-1.1321 |
-0.8852 |
-1.3735 |
H9 |
0.8852 |
-1.3735 |
-1.1321 |
|
-1.1321 |
0.8852 |
-1.3735 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8154 |
1.8154 |
2.3723 |
2.3723 |
2.4226 |
2.4226 |
2.4226 |
2.4226 |
C2 |
1.8154 |
| 2.7815 |
1.0811 |
3.7367 |
1.0819 |
1.0819 |
2.9683 |
2.9683 |
C3 |
1.8154 |
2.7815 |
| 3.7367 |
1.0811 |
2.9683 |
2.9683 |
1.0819 |
1.0819 |
H4 |
2.3723 |
1.0811 |
3.7367 |
| 4.5997 |
1.7602 |
1.7602 |
3.9665 |
3.9665 |
H5 |
2.3723 |
3.7367 |
1.0811 |
4.5997 |
| 3.9665 |
3.9665 |
1.7602 |
1.7602 |
H6 |
2.4226 |
1.0819 |
2.9683 |
1.7602 |
3.9665 |
| 1.7703 |
3.2680 |
2.7469 |
H7 |
2.4226 |
1.0819 |
2.9683 |
1.7602 |
3.9665 |
1.7703 |
| 2.7469 |
3.2680 |
H8 |
2.4226 |
2.9683 |
1.0819 |
3.9665 |
1.7602 |
3.2680 |
2.7469 |
| 1.7703 |
H9 |
2.4226 |
2.9683 |
1.0819 |
3.9665 |
1.7602 |
2.7469 |
3.2680 |
1.7703 |
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Maximum atom distance is 4.5997Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
100.007 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
107.241 |
|
S1 |
C2 |
H6 |
110.926 |
S1 |
C2 |
H7 |
110.926 |
|
S1 |
C3 |
H5 |
107.241 |
S1 |
C3 |
H8 |
110.926 |
|
S1 |
C3 |
H9 |
110.926 |
H4 |
C2 |
H6 |
108.933 |
|
H4 |
C2 |
H7 |
108.933 |
H5 |
C3 |
H8 |
108.933 |
|
H5 |
C3 |
H9 |
108.933 |
H6 |
C2 |
H7 |
109.806 |
|
H8 |
C3 |
H9 |
109.806 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.