return to home page 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

B2PLYP=FULLultrafine/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6632   0.6632 0.0000 0.0000
C2 0.0000 1.3817 -0.5144   -0.5144 0.0000 1.3817
C3 0.0000 -1.3817 -0.5144   -0.5144 0.0000 -1.3817
H4 0.0000 2.3026 0.0670   0.0670 0.0000 2.3026
H5 0.0000 -2.3026 0.0670   0.0670 0.0000 -2.3026
H6 0.8908 1.3647 -1.1429   -1.1429 0.8908 1.3647
H7 -0.8908 1.3647 -1.1429   -1.1429 -0.8908 1.3647
H8 -0.8908 -1.3647 -1.1429   -1.1429 -0.8908 -1.3647
H9 0.8908 -1.3647 -1.1429   -1.1429 0.8908 -1.3647
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8155 1.8155 2.3785 2.3785 2.4326 2.4326 2.4326 2.4326
C2 1.8155 2.7635 1.0890 3.7299 1.0903 1.0903 2.9549 2.9549
C3 1.8155 2.7635 3.7299 1.0890 2.9549 2.9549 1.0903 1.0903
H4 2.3785 1.0890 3.7299 4.6051 1.7711 1.7711 3.9630 3.9630
H5 2.3785 3.7299 1.0890 4.6051 3.9630 3.9630 1.7711 1.7711
H6 2.4326 1.0903 2.9549 1.7711 3.9630 1.7817 3.2594 2.7293
H7 2.4326 1.0903 2.9549 1.7711 3.9630 1.7817 2.7293 3.2594
H8 2.4326 2.9549 1.0903 3.9630 1.7711 3.2594 2.7293 1.7817
H9 2.4326 2.9549 1.0903 3.9630 1.7711 2.7293 3.2594 1.7817
Maximum atom distance is 4.6051Å between atoms H4 and H5.
picture of Dimethyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 S1 C3 99.123
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.294 S1 C2 H6 111.219
S1 C2 H7 111.219 S1 C3 H5 107.294
S1 C3 H8 111.219 S1 C3 H9 111.219
H4 C2 H6 108.721 H4 C2 H7 108.721
H5 C3 H8 108.721 H5 C3 H9 108.721
H6 C2 H7 109.578 H8 C3 H9 109.578

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.