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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
BLYP/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 |
0.7042 |
|
0.0000 |
0.7042 |
0.0000 |
| C2 |
0.0000 |
1.4535 |
-0.5556 |
|
1.4535 |
-0.5556 |
0.0000 |
| C3 |
0.0000 |
-1.4535 |
-0.5556 |
|
-1.4535 |
-0.5556 |
0.0000 |
| H4 |
0.0000 |
2.3704 |
0.0480 |
|
2.3704 |
0.0480 |
0.0000 |
| H5 |
0.0000 |
-2.3704 |
0.0480 |
|
-2.3704 |
0.0480 |
0.0000 |
| H6 |
0.9062 |
1.4041 |
-1.1740 |
|
1.4041 |
-1.1740 |
0.9062 |
| H7 |
-0.9062 |
1.4041 |
-1.1740 |
|
1.4041 |
-1.1740 |
-0.9062 |
| H8 |
-0.9062 |
-1.4041 |
-1.1740 |
|
-1.4041 |
-1.1740 |
-0.9062 |
| H9 |
0.9062 |
-1.4041 |
-1.1740 |
|
-1.4041 |
-1.1740 |
0.9062 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.9234 |
1.9234 |
2.4595 |
2.4595 |
2.5140 |
2.5140 |
2.5140 |
2.5140 |
| C2 |
1.9234 |
| 2.9069 |
1.0977 |
3.8712 |
1.0982 |
1.0982 |
3.0609 |
3.0609 |
| C3 |
1.9234 |
2.9069 |
| 3.8712 |
1.0977 |
3.0609 |
3.0609 |
1.0982 |
1.0982 |
| H4 |
2.4595 |
1.0977 |
3.8712 |
| 4.7407 |
1.8022 |
1.8022 |
4.0695 |
4.0695 |
| H5 |
2.4595 |
3.8712 |
1.0977 |
4.7407 |
| 4.0695 |
4.0695 |
1.8022 |
1.8022 |
| H6 |
2.5140 |
1.0982 |
3.0609 |
1.8022 |
4.0695 |
| 1.8123 |
3.3423 |
2.8082 |
| H7 |
2.5140 |
1.0982 |
3.0609 |
1.8022 |
4.0695 |
1.8123 |
| 2.8082 |
3.3423 |
| H8 |
2.5140 |
3.0609 |
1.0982 |
4.0695 |
1.8022 |
3.3423 |
2.8082 |
| 1.8123 |
| H9 |
2.5140 |
3.0609 |
1.0982 |
4.0695 |
1.8022 |
2.8082 |
3.3423 |
1.8123 |
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Maximum atom distance is 4.7407Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
98.167 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
105.729 |
|
S1 |
C2 |
H6 |
109.565 |
|
S1 |
C2 |
H7 |
109.565 |
|
S1 |
C3 |
H5 |
105.729 |
|
S1 |
C3 |
H8 |
109.565 |
|
S1 |
C3 |
H9 |
109.565 |
|
H4 |
C2 |
H6 |
110.313 |
|
H4 |
C2 |
H7 |
110.313 |
|
H5 |
C3 |
H8 |
110.313 |
|
H5 |
C3 |
H9 |
110.313 |
|
H6 |
C2 |
H7 |
111.205 |
|
H8 |
C3 |
H9 |
111.205 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.