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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B3PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6589   0.0000 0.6589 0.0000
C2 0.0000 1.3829 -0.5113   1.3829 -0.5113 0.0000
C3 0.0000 -1.3829 -0.5113   -1.3829 -0.5113 0.0000
H4 0.0000 2.3013 0.0776   2.3013 0.0776 0.0000
H5 0.0000 -2.3013 0.0776   -2.3013 0.0776 0.0000
H6 0.8931 1.3738 -1.1402   1.3738 -1.1402 0.8931
H7 -0.8931 1.3738 -1.1402   1.3738 -1.1402 -0.8931
H8 -0.8931 -1.3738 -1.1402   -1.3738 -1.1402 -0.8931
H9 0.8931 -1.3738 -1.1402   -1.3738 -1.1402 0.8931
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8115 1.8115 2.3735 2.3735 2.4334 2.4334 2.4334 2.4334
C2 1.8115 2.7657 1.0910 3.7309 1.0924 1.0924 2.9652 2.9652
C3 1.8115 2.7657 3.7309 1.0910 2.9652 2.9652 1.0924 1.0924
H4 2.3735 1.0910 3.7309 4.6025 1.7723 1.7723 3.9733 3.9733
H5 2.3735 3.7309 1.0910 4.6025 3.9733 3.9733 1.7723 1.7723
H6 2.4334 1.0924 2.9652 1.7723 3.9733 1.7863 3.2772 2.7476
H7 2.4334 1.0924 2.9652 1.7723 3.9733 1.7863 2.7476 3.2772
H8 2.4334 2.9652 1.0924 3.9733 1.7723 3.2772 2.7476 1.7863
H9 2.4334 2.9652 1.0924 3.9733 1.7723 2.7476 3.2772 1.7863
Maximum atom distance is 4.6025Å 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 99.524
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.091 S1 C2 H6 111.442
S1 C2 H7 111.442 S1 C3 H5 107.091
S1 C3 H8 111.442 S1 C3 H9 111.442
H4 C2 H6 108.527 H4 C2 H7 108.527
H5 C3 H8 108.527 H5 C3 H9 108.527
H6 C2 H7 109.694 H8 C3 H9 109.694

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