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

B3LYP/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 0.6876   0.0000 0.6876 0.0000
C2 0.0000 1.4352 -0.5391   1.4352 -0.5391 0.0000
C3 0.0000 -1.4352 -0.5391   -1.4352 -0.5391 0.0000
H4 0.0000 2.3496 0.0561   2.3496 0.0561 0.0000
H5 0.0000 -2.3496 0.0561   -2.3496 0.0561 0.0000
H6 0.8971 1.4017 -1.1610   1.4017 -1.1610 0.8971
H7 -0.8971 1.4017 -1.1610   1.4017 -1.1610 -0.8971
H8 -0.8971 -1.4017 -1.1610   -1.4017 -1.1610 -0.8971
H9 0.8971 -1.4017 -1.1610   -1.4017 -1.1610 0.8971
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8881 1.8881 2.4330 2.4330 2.4874 2.4874 2.4874 2.4874
C2 1.8881 2.8705 1.0910 3.8314 1.0921 1.0921 3.0397 3.0397
C3 1.8881 2.8705 3.8314 1.0910 3.0397 3.0397 1.0921 1.0921
H4 2.4330 1.0910 3.8314 4.6992 1.7846 1.7846 4.0445 4.0445
H5 2.4330 3.8314 1.0910 4.6992 4.0445 4.0445 1.7846 1.7846
H6 2.4874 1.0921 3.0397 1.7846 4.0445 1.7943 3.3284 2.8034
H7 2.4874 1.0921 3.0397 1.7846 4.0445 1.7943 2.8034 3.3284
H8 2.4874 3.0397 1.0921 4.0445 1.7846 3.3284 2.8034 1.7943
H9 2.4874 3.0397 1.0921 4.0445 1.7846 2.8034 3.3284 1.7943
Maximum atom distance is 4.6992Å 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 98.958
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.417 S1 C2 H6 110.281
S1 C2 H7 110.281 S1 C3 H5 106.417
S1 C3 H8 110.281 S1 C3 H9 110.281
H4 C2 H6 109.658 H4 C2 H7 109.658
H5 C3 H8 109.658 H5 C3 H9 109.658
H6 C2 H7 110.462 H8 C3 H9 110.462

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