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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
CCSD=FULL/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6739 |
|
0.0000 |
0.6739 |
0.0000 |
C2 |
0.0000 |
1.3792 |
-0.5225 |
|
1.3792 |
-0.5225 |
0.0000 |
C3 |
0.0000 |
-1.3792 |
-0.5225 |
|
-1.3792 |
-0.5225 |
0.0000 |
H4 |
0.0000 |
2.3178 |
0.0523 |
|
2.3178 |
0.0523 |
0.0000 |
H5 |
0.0000 |
-2.3178 |
0.0523 |
|
-2.3178 |
0.0523 |
0.0000 |
H6 |
0.9019 |
1.3467 |
-1.1542 |
|
1.3467 |
-1.1542 |
0.9019 |
H7 |
-0.9019 |
1.3467 |
-1.1542 |
|
1.3467 |
-1.1542 |
-0.9019 |
H8 |
-0.9019 |
-1.3467 |
-1.1542 |
|
-1.3467 |
-1.1542 |
-0.9019 |
H9 |
0.9019 |
-1.3467 |
-1.1542 |
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-1.3467 |
-1.1542 |
0.9019 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8258 |
1.8258 |
2.3997 |
2.3997 |
2.4431 |
2.4431 |
2.4431 |
2.4431 |
C2 |
1.8258 |
| 2.7584 |
1.1006 |
3.7414 |
1.1016 |
1.1016 |
2.9399 |
2.9399 |
C3 |
1.8258 |
2.7584 |
| 3.7414 |
1.1006 |
2.9399 |
2.9399 |
1.1016 |
1.1016 |
H4 |
2.3997 |
1.1006 |
3.7414 |
| 4.6356 |
1.7922 |
1.7922 |
3.9620 |
3.9620 |
H5 |
2.3997 |
3.7414 |
1.1006 |
4.6356 |
| 3.9620 |
3.9620 |
1.7922 |
1.7922 |
H6 |
2.4431 |
1.1016 |
2.9399 |
1.7922 |
3.9620 |
| 1.8038 |
3.2416 |
2.6934 |
H7 |
2.4431 |
1.1016 |
2.9399 |
1.7922 |
3.9620 |
1.8038 |
| 2.6934 |
3.2416 |
H8 |
2.4431 |
2.9399 |
1.1016 |
3.9620 |
1.7922 |
3.2416 |
2.6934 |
| 1.8038 |
H9 |
2.4431 |
2.9399 |
1.1016 |
3.9620 |
1.7922 |
2.6934 |
3.2416 |
1.8038 |
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Maximum atom distance is 4.6356Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
98.123 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
107.579 |
|
S1 |
C2 |
H6 |
110.698 |
S1 |
C2 |
H7 |
110.698 |
|
S1 |
C3 |
H5 |
107.579 |
S1 |
C3 |
H8 |
110.698 |
|
S1 |
C3 |
H9 |
110.698 |
H4 |
C2 |
H6 |
108.944 |
|
H4 |
C2 |
H7 |
108.944 |
H5 |
C3 |
H8 |
108.944 |
|
H5 |
C3 |
H9 |
108.944 |
H6 |
C2 |
H7 |
109.912 |
|
H8 |
C3 |
H9 |
109.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.