|
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
PBEPBE/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 |
0.6649 |
|
0.0000 |
0.6649 |
0.0000 |
C2 |
0.0000 |
1.3878 |
-0.5160 |
|
1.3878 |
-0.5160 |
0.0000 |
C3 |
0.0000 |
-1.3878 |
-0.5160 |
|
-1.3878 |
-0.5160 |
0.0000 |
H4 |
0.0000 |
2.3134 |
0.0755 |
|
2.3134 |
0.0755 |
0.0000 |
H5 |
0.0000 |
-2.3134 |
0.0755 |
|
-2.3134 |
0.0755 |
0.0000 |
H6 |
0.8995 |
1.3769 |
-1.1493 |
|
1.3769 |
-1.1493 |
0.8995 |
H7 |
-0.8995 |
1.3769 |
-1.1493 |
|
1.3769 |
-1.1493 |
-0.8995 |
H8 |
-0.8995 |
-1.3769 |
-1.1493 |
|
-1.3769 |
-1.1493 |
-0.8995 |
H9 |
0.8995 |
-1.3769 |
-1.1493 |
|
-1.3769 |
-1.1493 |
0.8995 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8223 |
1.8223 |
2.3873 |
2.3873 |
2.4488 |
2.4488 |
2.4488 |
2.4488 |
C2 |
1.8223 |
| 2.7756 |
1.0984 |
3.7482 |
1.1002 |
1.1002 |
2.9756 |
2.9756 |
C3 |
1.8223 |
2.7756 |
| 3.7482 |
1.0984 |
2.9756 |
2.9756 |
1.1002 |
1.1002 |
H4 |
2.3873 |
1.0984 |
3.7482 |
| 4.6268 |
1.7850 |
1.7850 |
3.9910 |
3.9910 |
H5 |
2.3873 |
3.7482 |
1.0984 |
4.6268 |
| 3.9910 |
3.9910 |
1.7850 |
1.7850 |
H6 |
2.4488 |
1.1002 |
2.9756 |
1.7850 |
3.9910 |
| 1.7991 |
3.2895 |
2.7539 |
H7 |
2.4488 |
1.1002 |
2.9756 |
1.7850 |
3.9910 |
1.7991 |
| 2.7539 |
3.2895 |
H8 |
2.4488 |
2.9756 |
1.1002 |
3.9910 |
1.7850 |
3.2895 |
2.7539 |
| 1.7991 |
H9 |
2.4488 |
2.9756 |
1.1002 |
3.9910 |
1.7850 |
2.7539 |
3.2895 |
1.7991 |
|
Maximum atom distance is 4.6268Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
99.208 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
107.023 |
|
S1 |
C2 |
H6 |
111.440 |
S1 |
C2 |
H7 |
111.440 |
|
S1 |
C3 |
H5 |
107.023 |
S1 |
C3 |
H8 |
111.440 |
|
S1 |
C3 |
H9 |
111.440 |
H4 |
C2 |
H6 |
108.560 |
|
H4 |
C2 |
H7 |
108.560 |
H5 |
C3 |
H8 |
108.560 |
|
H5 |
C3 |
H9 |
108.560 |
H6 |
C2 |
H7 |
109.701 |
|
H8 |
C3 |
H9 |
109.701 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.