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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

PBEPBEultrafine/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6649   0.6649 0.0000 0.0000
C2 0.0000 1.3911 -0.5158   -0.5158 0.0000 1.3911
C3 0.0000 -1.3911 -0.5158   -0.5158 0.0000 -1.3911
H4 0.0000 2.3182 0.0772   0.0772 0.0000 2.3182
H5 0.0000 -2.3182 0.0772   0.0772 0.0000 -2.3182
H6 0.9012 1.3796 -1.1508   -1.1508 0.9012 1.3796
H7 -0.9012 1.3796 -1.1508   -1.1508 -0.9012 1.3796
H8 -0.9012 -1.3796 -1.1508   -1.1508 -0.9012 -1.3796
H9 0.9012 -1.3796 -1.1508   -1.1508 0.9012 -1.3796
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8246 1.8246 2.3915 2.3915 2.4520 2.4520 2.4520 2.4520
C2 1.8246 2.7821 1.1005 3.7563 1.1025 1.1025 2.9819 2.9819
C3 1.8246 2.7821 3.7563 1.1005 2.9819 2.9819 1.1025 1.1025
H4 2.3915 1.1005 3.7563 4.6363 1.7892 1.7892 3.9992 3.9992
H5 2.3915 3.7563 1.1005 4.6363 3.9992 3.9992 1.7892 1.7892
H6 2.4520 1.1025 2.9819 1.7892 3.9992 1.8024 3.2957 2.7591
H7 2.4520 1.1025 2.9819 1.7892 3.9992 1.8024 2.7591 3.2957
H8 2.4520 2.9819 1.1025 3.9992 1.7892 3.2957 2.7591 1.8024
H9 2.4520 2.9819 1.1025 3.9992 1.7892 2.7591 3.2957 1.8024
Maximum atom distance is 4.6363Å 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 99.349
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.069 S1 C2 H6 111.393
S1 C2 H7 111.393 S1 C3 H5 107.069
S1 C3 H8 111.393 S1 C3 H9 111.393
H4 C2 H6 108.611 H4 C2 H7 108.611
H5 C3 H8 108.611 H5 C3 H9 108.611
H6 C2 H7 109.654 H8 C3 H9 109.654

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