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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/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6654   0.0000 0.6654 0.0000
C2 0.0000 1.3908 -0.5160   1.3908 -0.5160 0.0000
C3 0.0000 -1.3908 -0.5160   -1.3908 -0.5160 0.0000
H4 0.0000 2.3187 0.0770   2.3187 0.0770 0.0000
H5 0.0000 -2.3187 0.0770   -2.3187 0.0770 0.0000
H6 0.9013 1.3788 -1.1521   1.3788 -1.1521 0.9013
H7 -0.9013 1.3788 -1.1521   1.3788 -1.1521 -0.9013
H8 -0.9013 -1.3788 -1.1521   -1.3788 -1.1521 -0.9013
H9 0.9013 -1.3788 -1.1521   -1.3788 -1.1521 0.9013
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8249 1.8249 2.3922 2.3922 2.4529 2.4529 2.4529 2.4529
C2 1.8249 2.7816 1.1013 3.7566 1.1032 1.1032 2.9812 2.9812
C3 1.8249 2.7816 3.7566 1.1013 2.9812 2.9812 1.1032 1.1032
H4 2.3922 1.1013 3.7566 4.6375 1.7906 1.7906 3.9993 3.9993
H5 2.3922 3.7566 1.1013 4.6375 3.9993 3.9993 1.7906 1.7906
H6 2.4529 1.1032 2.9812 1.7906 3.9993 1.8025 3.2944 2.7576
H7 2.4529 1.1032 2.9812 1.7906 3.9993 1.8025 2.7576 3.2944
H8 2.4529 2.9812 1.1032 3.9993 1.7906 3.2944 2.7576 1.8025
H9 2.4529 2.9812 1.1032 3.9993 1.7906 2.7576 3.2944 1.8025
Maximum atom distance is 4.6375Å 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 99.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.071 S1 C2 H6 111.406
S1 C2 H7 111.406 S1 C3 H5 107.071
S1 C3 H8 111.406 S1 C3 H9 111.406
H4 C2 H6 108.641 H4 C2 H7 108.641
H5 C3 H8 108.641 H5 C3 H9 108.641
H6 C2 H7 109.570 H8 C3 H9 109.570

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