|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SCH3 (Dimethyl sulfide)
1A1 C2V
1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N
MP2=FULL/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6646 |
|
0.0000 |
0.6646 |
0.0000 |
| C2 |
0.0000 |
1.3640 |
-0.5144 |
|
1.3640 |
-0.5144 |
0.0000 |
| C3 |
0.0000 |
-1.3640 |
-0.5144 |
|
-1.3640 |
-0.5144 |
0.0000 |
| H4 |
0.0000 |
2.2927 |
0.0565 |
|
2.2927 |
0.0565 |
0.0000 |
| H5 |
0.0000 |
-2.2927 |
0.0565 |
|
-2.2927 |
0.0565 |
0.0000 |
| H6 |
0.8915 |
1.3442 |
-1.1433 |
|
1.3442 |
-1.1433 |
0.8915 |
| H7 |
-0.8915 |
1.3442 |
-1.1433 |
|
1.3442 |
-1.1433 |
-0.8915 |
| H8 |
-0.8915 |
-1.3442 |
-1.1433 |
|
-1.3442 |
-1.1433 |
-0.8915 |
| H9 |
0.8915 |
-1.3442 |
-1.1433 |
|
-1.3442 |
-1.1433 |
0.8915 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8029 |
1.8029 |
2.3720 |
2.3720 |
2.4228 |
2.4228 |
2.4228 |
2.4228 |
| C2 |
1.8029 |
| 2.7279 |
1.0902 |
3.7009 |
1.0912 |
1.0912 |
2.9196 |
2.9196 |
| C3 |
1.8029 |
2.7279 |
| 3.7009 |
1.0902 |
2.9196 |
2.9196 |
1.0912 |
1.0912 |
| H4 |
2.3720 |
1.0902 |
3.7009 |
| 4.5854 |
1.7703 |
1.7703 |
3.9321 |
3.9321 |
| H5 |
2.3720 |
3.7009 |
1.0902 |
4.5854 |
| 3.9321 |
3.9321 |
1.7703 |
1.7703 |
| H6 |
2.4228 |
1.0912 |
2.9196 |
1.7703 |
3.9321 |
| 1.7830 |
3.2259 |
2.6884 |
| H7 |
2.4228 |
1.0912 |
2.9196 |
1.7703 |
3.9321 |
1.7830 |
| 2.6884 |
3.2259 |
| H8 |
2.4228 |
2.9196 |
1.0912 |
3.9321 |
1.7703 |
3.2259 |
2.6884 |
| 1.7830 |
| H9 |
2.4228 |
2.9196 |
1.0912 |
3.9321 |
1.7703 |
2.6884 |
3.2259 |
1.7830 |
|
Maximum atom distance is 4.5854Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
98.321 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
107.580 |
|
S1 |
C2 |
H6 |
111.296 |
|
S1 |
C2 |
H7 |
111.296 |
|
S1 |
C3 |
H5 |
107.580 |
|
S1 |
C3 |
H8 |
111.296 |
|
S1 |
C3 |
H9 |
111.296 |
|
H4 |
C2 |
H6 |
108.496 |
|
H4 |
C2 |
H7 |
108.496 |
|
H5 |
C3 |
H8 |
108.496 |
|
H5 |
C3 |
H9 |
108.496 |
|
H6 |
C2 |
H7 |
109.575 |
|
H8 |
C3 |
H9 |
109.575 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.