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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

PBEPBE/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6849   0.0000 0.6849 0.0000
C2 0.0000 1.3668 -0.5259   1.3668 -0.5259 0.0000
C3 0.0000 -1.3668 -0.5259   -1.3668 -0.5259 0.0000
H4 0.0000 2.3213 0.0318   2.3213 0.0318 0.0000
H5 0.0000 -2.3213 0.0318   -2.3213 0.0318 0.0000
H6 0.8969 1.3495 -1.1776   1.3495 -1.1776 0.8969
H7 -0.8969 1.3495 -1.1776   1.3495 -1.1776 -0.8969
H8 -0.8969 -1.3495 -1.1776   -1.3495 -1.1776 -0.8969
H9 0.8969 -1.3495 -1.1776   -1.3495 -1.1776 0.8969
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8260 1.8260 2.4114 2.4114 2.4687 2.4687 2.4687 2.4687
C2 1.8260 2.7335 1.1055 3.7300 1.1088 1.1088 2.9338 2.9338
C3 1.8260 2.7335 3.7300 1.1055 2.9338 2.9338 1.1088 1.1088
H4 2.4114 1.1055 3.7300 4.6425 1.7920 1.7920 3.9676 3.9676
H5 2.4114 3.7300 1.1055 4.6425 3.9676 3.9676 1.7920 1.7920
H6 2.4687 1.1088 2.9338 1.7920 3.9676 1.7938 3.2408 2.6991
H7 2.4687 1.1088 2.9338 1.7920 3.9676 1.7938 2.6991 3.2408
H8 2.4687 2.9338 1.1088 3.9676 1.7920 3.2408 2.6991 1.7938
H9 2.4687 2.9338 1.1088 3.9676 1.7920 2.6991 3.2408 1.7938
Maximum atom distance is 4.6425Å 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 96.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 108.163 S1 C2 H6 112.217
S1 C2 H7 112.217 S1 C3 H5 108.163
S1 C3 H8 112.217 S1 C3 H9 112.217
H4 C2 H6 108.056 H4 C2 H7 108.056
H5 C3 H8 108.056 H5 C3 H9 108.056
H6 C2 H7 107.975 H8 C3 H9 107.975

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