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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/aug-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 |
0.6585 |
|
0.6585 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3892 |
-0.5116 |
|
-0.5116 |
0.0000 |
1.3892 |
| C3 |
0.0000 |
-1.3892 |
-0.5116 |
|
-0.5116 |
0.0000 |
-1.3892 |
| H4 |
0.0000 |
2.3034 |
0.0783 |
|
0.0783 |
0.0000 |
2.3034 |
| H5 |
0.0000 |
-2.3034 |
0.0783 |
|
0.0783 |
0.0000 |
-2.3034 |
| H6 |
0.8910 |
1.3753 |
-1.1384 |
|
-1.1384 |
0.8910 |
1.3753 |
| H7 |
-0.8910 |
1.3753 |
-1.1384 |
|
-1.1384 |
-0.8910 |
1.3753 |
| H8 |
-0.8910 |
-1.3753 |
-1.1384 |
|
-1.1384 |
-0.8910 |
-1.3753 |
| H9 |
0.8910 |
-1.3753 |
-1.1384 |
|
-1.1384 |
0.8910 |
-1.3753 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8163 |
1.8163 |
2.3753 |
2.3753 |
2.4319 |
2.4319 |
2.4319 |
2.4319 |
| C2 |
1.8163 |
| 2.7784 |
1.0880 |
3.7394 |
1.0895 |
1.0895 |
2.9714 |
2.9714 |
| C3 |
1.8163 |
2.7784 |
| 3.7394 |
1.0880 |
2.9714 |
2.9714 |
1.0895 |
1.0895 |
| H4 |
2.3753 |
1.0880 |
3.7394 |
| 4.6067 |
1.7707 |
1.7707 |
3.9758 |
3.9758 |
| H5 |
2.3753 |
3.7394 |
1.0880 |
4.6067 |
| 3.9758 |
3.9758 |
1.7707 |
1.7707 |
| H6 |
2.4319 |
1.0895 |
2.9714 |
1.7707 |
3.9758 |
| 1.7820 |
3.2775 |
2.7507 |
| H7 |
2.4319 |
1.0895 |
2.9714 |
1.7707 |
3.9758 |
1.7820 |
| 2.7507 |
3.2775 |
| H8 |
2.4319 |
2.9714 |
1.0895 |
3.9758 |
1.7707 |
3.2775 |
2.7507 |
| 1.7820 |
| H9 |
2.4319 |
2.9714 |
1.0895 |
3.9758 |
1.7707 |
2.7507 |
3.2775 |
1.7820 |
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Maximum atom distance is 4.6067Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
99.786 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.061 |
|
S1 |
C2 |
H6 |
111.156 |
|
S1 |
C2 |
H7 |
111.156 |
|
S1 |
C3 |
H5 |
107.061 |
|
S1 |
C3 |
H8 |
111.156 |
|
S1 |
C3 |
H9 |
111.156 |
|
H4 |
C2 |
H6 |
108.821 |
|
H4 |
C2 |
H7 |
108.821 |
|
H5 |
C3 |
H8 |
108.821 |
|
H5 |
C3 |
H9 |
108.821 |
|
H6 |
C2 |
H7 |
109.736 |
|
H8 |
C3 |
H9 |
109.736 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.