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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
B2PLYP=FULL/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6625 |
|
0.6625 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.3754 |
-0.5139 |
|
-0.5139 |
0.0000 |
1.3754 |
C3 |
0.0000 |
-1.3754 |
-0.5139 |
|
-0.5139 |
0.0000 |
-1.3754 |
H4 |
0.0000 |
2.2975 |
0.0661 |
|
0.0661 |
0.0000 |
2.2975 |
H5 |
0.0000 |
-2.2975 |
0.0661 |
|
0.0661 |
0.0000 |
-2.2975 |
H6 |
0.8916 |
1.3540 |
-1.1415 |
|
-1.1415 |
0.8916 |
1.3540 |
H7 |
-0.8916 |
1.3540 |
-1.1415 |
|
-1.1415 |
-0.8916 |
1.3540 |
H8 |
-0.8916 |
-1.3540 |
-1.1415 |
|
-1.1415 |
-0.8916 |
-1.3540 |
H9 |
0.8916 |
-1.3540 |
-1.1415 |
|
-1.1415 |
0.8916 |
-1.3540 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8099 |
1.8099 |
2.3737 |
2.3737 |
2.4255 |
2.4255 |
2.4255 |
2.4255 |
C2 |
1.8099 |
| 2.7508 |
1.0893 |
3.7184 |
1.0906 |
1.0906 |
2.9391 |
2.9391 |
C3 |
1.8099 |
2.7508 |
| 3.7184 |
1.0893 |
2.9391 |
2.9391 |
1.0906 |
1.0906 |
H4 |
2.3737 |
1.0893 |
3.7184 |
| 4.5951 |
1.7730 |
1.7730 |
3.9480 |
3.9480 |
H5 |
2.3737 |
3.7184 |
1.0893 |
4.5951 |
| 3.9480 |
3.9480 |
1.7730 |
1.7730 |
H6 |
2.4255 |
1.0906 |
2.9391 |
1.7730 |
3.9480 |
| 1.7833 |
3.2424 |
2.7080 |
H7 |
2.4255 |
1.0906 |
2.9391 |
1.7730 |
3.9480 |
1.7833 |
| 2.7080 |
3.2424 |
H8 |
2.4255 |
2.9391 |
1.0906 |
3.9480 |
1.7730 |
3.2424 |
2.7080 |
| 1.7833 |
H9 |
2.4255 |
2.9391 |
1.0906 |
3.9480 |
1.7730 |
2.7080 |
3.2424 |
1.7833 |
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Maximum atom distance is 4.5951Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
98.918 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
107.292 |
|
S1 |
C2 |
H6 |
111.048 |
S1 |
C2 |
H7 |
111.048 |
|
S1 |
C3 |
H5 |
107.292 |
S1 |
C3 |
H8 |
111.048 |
|
S1 |
C3 |
H9 |
111.048 |
H4 |
C2 |
H6 |
108.845 |
|
H4 |
C2 |
H7 |
108.845 |
H5 |
C3 |
H8 |
108.845 |
|
H5 |
C3 |
H9 |
108.845 |
H6 |
C2 |
H7 |
109.684 |
|
H8 |
C3 |
H9 |
109.684 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.