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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6595   0.0000 0.6595 0.0000
C2 0.0000 1.3908 -0.5127   1.3908 -0.5127 0.0000
C3 0.0000 -1.3908 -0.5127   -1.3908 -0.5127 0.0000
H4 0.0000 2.3046 0.0780   2.3046 0.0780 0.0000
H5 0.0000 -2.3046 0.0780   -2.3046 0.0780 0.0000
H6 0.8914 1.3754 -1.1389   1.3754 -1.1389 0.8914
H7 -0.8914 1.3754 -1.1389   1.3754 -1.1389 -0.8914
H8 -0.8914 -1.3754 -1.1389   -1.3754 -1.1389 -0.8914
H9 0.8914 -1.3754 -1.1389   -1.3754 -1.1389 0.8914
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8189 1.8189 2.3769 2.3769 2.4332 2.4332 2.4332 2.4332
C2 1.8189 2.7816 1.0881 3.7423 1.0895 1.0895 2.9729 2.9729
C3 1.8189 2.7816 3.7423 1.0881 2.9729 2.9729 1.0895 1.0895
H4 2.3769 1.0881 3.7423 4.6093 1.7717 1.7717 3.9772 3.9772
H5 2.3769 3.7423 1.0881 4.6093 3.9772 3.9772 1.7717 1.7717
H6 2.4332 1.0895 2.9729 1.7717 3.9772 1.7828 3.2779 2.7507
H7 2.4332 1.0895 2.9729 1.7717 3.9772 1.7828 2.7507 3.2779
H8 2.4332 2.9729 1.0895 3.9772 1.7717 3.2779 2.7507 1.7828
H9 2.4332 2.9729 1.0895 3.9772 1.7717 2.7507 3.2779 1.7828
Maximum atom distance is 4.6093Å 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 99.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.995 S1 C2 H6 111.076
S1 C2 H7 111.076 S1 C3 H5 106.995
S1 C3 H8 111.076 S1 C3 H9 111.076
H4 C2 H6 108.900 H4 C2 H7 108.900
H5 C3 H8 108.900 H5 C3 H9 108.900
H6 C2 H7 109.808 H8 C3 H9 109.808

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