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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

mPW1PW91/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6592   0.0000 0.6592 0.0000
C2 0.0000 1.3830 -0.5117   1.3830 -0.5117 0.0000
C3 0.0000 -1.3830 -0.5117   -1.3830 -0.5117 0.0000
H4 0.0000 2.3054 0.0794   2.3054 0.0794 0.0000
H5 0.0000 -2.3054 0.0794   -2.3054 0.0794 0.0000
H6 0.8980 1.3665 -1.1413   1.3665 -1.1413 0.8980
H7 -0.8980 1.3665 -1.1413   1.3665 -1.1413 -0.8980
H8 -0.8980 -1.3665 -1.1413   -1.3665 -1.1413 -0.8980
H9 0.8980 -1.3665 -1.1413   -1.3665 -1.1413 0.8980
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8121 1.8121 2.3771 2.3771 2.4322 2.4322 2.4322 2.4322
C2 1.8121 2.7660 1.0955 3.7354 1.0969 1.0969 2.9602 2.9602
C3 1.8121 2.7660 3.7354 1.0955 2.9602 2.9602 1.0969 1.0969
H4 2.3771 1.0955 3.7354 4.6107 1.7827 1.7827 3.9723 3.9723
H5 2.3771 3.7354 1.0955 4.6107 3.9723 3.9723 1.7827 1.7827
H6 2.4322 1.0969 2.9602 1.7827 3.9723 1.7960 3.2704 2.7331
H7 2.4322 1.0969 2.9602 1.7827 3.9723 1.7960 2.7331 3.2704
H8 2.4322 2.9602 1.0969 3.9723 1.7827 3.2704 2.7331 1.7960
H9 2.4322 2.9602 1.0969 3.9723 1.7827 2.7331 3.2704 1.7960
Maximum atom distance is 4.6107Å 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 99.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.096 S1 C2 H6 111.067
S1 C2 H7 111.067 S1 C3 H5 107.096
S1 C3 H8 111.067 S1 C3 H9 111.067
H4 C2 H6 108.806 H4 C2 H7 108.806
H5 C3 H8 108.806 H5 C3 H9 108.806
H6 C2 H7 109.906 H8 C3 H9 109.906

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