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

QCISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6738   0.0000 0.6738 0.0000
C2 0.0000 1.3837 -0.5223   1.3837 -0.5223 0.0000
C3 0.0000 -1.3837 -0.5223   -1.3837 -0.5223 0.0000
H4 0.0000 2.3190 0.0521   2.3190 0.0521 0.0000
H5 0.0000 -2.3190 0.0521   -2.3190 0.0521 0.0000
H6 0.8972 1.3531 -1.1544   1.3531 -1.1544 0.8972
H7 -0.8972 1.3531 -1.1544   1.3531 -1.1544 -0.8972
H8 -0.8972 -1.3531 -1.1544   -1.3531 -1.1544 -0.8972
H9 0.8972 -1.3531 -1.1544   -1.3531 -1.1544 0.8972
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8290 1.8290 2.4009 2.4009 2.4451 2.4451 2.4451 2.4451
C2 1.8290 2.7674 1.0976 3.7470 1.0979 1.0979 2.9486 2.9486
C3 1.8290 2.7674 3.7470 1.0976 2.9486 2.9486 1.0979 1.0979
H4 2.4009 1.0976 3.7470 4.6380 1.7871 1.7871 3.9680 3.9680
H5 2.4009 3.7470 1.0976 4.6380 3.9680 3.9680 1.7871 1.7871
H6 2.4451 1.0979 2.9486 1.7871 3.9680 1.7944 3.2470 2.7061
H7 2.4451 1.0979 2.9486 1.7871 3.9680 1.7944 2.7061 3.2470
H8 2.4451 2.9486 1.0979 3.9680 1.7871 3.2470 2.7061 1.7944
H9 2.4451 2.9486 1.0979 3.9680 1.7871 2.7061 3.2470 1.7944
Maximum atom distance is 4.6380Å 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 98.316
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.601 S1 C2 H6 110.819
S1 C2 H7 110.819 S1 C3 H5 107.601
S1 C3 H8 110.819 S1 C3 H9 110.819
H4 C2 H6 108.971 H4 C2 H7 108.971
H5 C3 H8 108.971 H5 C3 H9 108.971
H6 C2 H7 109.602 H8 C3 H9 109.602

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