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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
B1B95/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 |
0.6600 |
|
0.0000 |
0.6600 |
0.0000 |
C2 |
0.0000 |
1.3763 |
-0.5120 |
|
1.3763 |
-0.5120 |
0.0000 |
C3 |
0.0000 |
-1.3763 |
-0.5120 |
|
-1.3763 |
-0.5120 |
0.0000 |
H4 |
0.0000 |
2.3001 |
0.0737 |
|
2.3001 |
0.0737 |
0.0000 |
H5 |
0.0000 |
-2.3001 |
0.0737 |
|
-2.3001 |
0.0737 |
0.0000 |
H6 |
0.8964 |
1.3574 |
-1.1409 |
|
1.3574 |
-1.1409 |
0.8964 |
H7 |
-0.8964 |
1.3574 |
-1.1409 |
|
1.3574 |
-1.1409 |
-0.8964 |
H8 |
-0.8964 |
-1.3574 |
-1.1409 |
|
-1.3574 |
-1.1409 |
-0.8964 |
H9 |
0.8964 |
-1.3574 |
-1.1409 |
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-1.3574 |
-1.1409 |
0.8964 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8077 |
1.8077 |
2.3737 |
2.3737 |
2.4268 |
2.4268 |
2.4268 |
2.4268 |
C2 |
1.8077 |
| 2.7525 |
1.0939 |
3.7227 |
1.0952 |
1.0952 |
2.9448 |
2.9448 |
C3 |
1.8077 |
2.7525 |
| 3.7227 |
1.0939 |
2.9448 |
2.9448 |
1.0952 |
1.0952 |
H4 |
2.3737 |
1.0939 |
3.7227 |
| 4.6002 |
1.7798 |
1.7798 |
3.9568 |
3.9568 |
H5 |
2.3737 |
3.7227 |
1.0939 |
4.6002 |
| 3.9568 |
3.9568 |
1.7798 |
1.7798 |
H6 |
2.4268 |
1.0952 |
2.9448 |
1.7798 |
3.9568 |
| 1.7929 |
3.2534 |
2.7148 |
H7 |
2.4268 |
1.0952 |
2.9448 |
1.7798 |
3.9568 |
1.7929 |
| 2.7148 |
3.2534 |
H8 |
2.4268 |
2.9448 |
1.0952 |
3.9568 |
1.7798 |
3.2534 |
2.7148 |
| 1.7929 |
H9 |
2.4268 |
2.9448 |
1.0952 |
3.9568 |
1.7798 |
2.7148 |
3.2534 |
1.7929 |
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Maximum atom distance is 4.6002Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
99.167 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
107.209 |
|
S1 |
C2 |
H6 |
111.051 |
S1 |
C2 |
H7 |
111.051 |
|
S1 |
C3 |
H5 |
107.209 |
S1 |
C3 |
H8 |
111.051 |
|
S1 |
C3 |
H9 |
111.051 |
H4 |
C2 |
H6 |
108.787 |
|
H4 |
C2 |
H7 |
108.787 |
H5 |
C3 |
H8 |
108.787 |
|
H5 |
C3 |
H9 |
108.787 |
H6 |
C2 |
H7 |
109.866 |
|
H8 |
C3 |
H9 |
109.866 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.