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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6650   0.6650 0.0000 0.0000
C2 0.0000 1.3736 -0.5147   -0.5147 0.0000 1.3736
C3 0.0000 -1.3736 -0.5147   -0.5147 0.0000 -1.3736
H4 0.0000 2.3021 0.0595   0.0595 0.0000 2.3021
H5 0.0000 -2.3021 0.0595   0.0595 0.0000 -2.3021
H6 0.8923 1.3527 -1.1455   -1.1455 0.8923 1.3527
H7 -0.8923 1.3527 -1.1455   -1.1455 -0.8923 1.3527
H8 -0.8923 -1.3527 -1.1455   -1.1455 -0.8923 -1.3527
H9 0.8923 -1.3527 -1.1455   -1.1455 0.8923 -1.3527
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8106 1.8106 2.3804 2.3804 2.4298 2.4298 2.4298 2.4298
C2 1.8106 2.7471 1.0918 3.7203 1.0930 1.0930 2.9371 2.9371
C3 1.8106 2.7471 3.7203 1.0918 2.9371 2.9371 1.0930 1.0930
H4 2.3804 1.0918 3.7203 4.6043 1.7747 1.7747 3.9505 3.9505
H5 2.3804 3.7203 1.0918 4.6043 3.9505 3.9505 1.7747 1.7747
H6 2.4298 1.0930 2.9371 1.7747 3.9505 1.7846 3.2410 2.7054
H7 2.4298 1.0930 2.9371 1.7747 3.9505 1.7846 2.7054 3.2410
H8 2.4298 2.9371 1.0930 3.9505 1.7747 3.2410 2.7054 1.7846
H9 2.4298 2.9371 1.0930 3.9505 1.7747 2.7054 3.2410 1.7846
Maximum atom distance is 4.6043Å 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 98.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.610 S1 C2 H6 111.196
S1 C2 H7 111.196 S1 C3 H5 107.610
S1 C3 H8 111.196 S1 C3 H9 111.196
H4 C2 H6 108.649 H4 C2 H7 108.649
H5 C3 H8 108.649 H5 C3 H9 108.649
H6 C2 H7 109.456 H8 C3 H9 109.456

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