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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B3LYP/CEP-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 0.6721   0.6721 0.0000 0.0000
C2 0.0000 1.4018 -0.5225   -0.5225 0.0000 1.4018
C3 0.0000 -1.4018 -0.5225   -0.5225 0.0000 -1.4018
H4 0.0000 2.3296 0.0719   0.0719 0.0000 2.3296
H5 0.0000 -2.3296 0.0719   0.0719 0.0000 -2.3296
H6 0.9025 1.3841 -1.1567   -1.1567 0.9025 1.3841
H7 -0.9025 1.3841 -1.1567   -1.1567 -0.9025 1.3841
H8 -0.9025 -1.3841 -1.1567   -1.1567 -0.9025 -1.3841
H9 0.9025 -1.3841 -1.1567   -1.1567 0.9025 -1.3841
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8417 1.8417 2.4056 2.4056 2.4647 2.4647 2.4647 2.4647
C2 1.8417 2.8035 1.1019 3.7784 1.1032 1.1032 2.9963 2.9963
C3 1.8417 2.8035 3.7784 1.1019 2.9963 2.9963 1.1032 1.1032
H4 2.4056 1.1019 3.7784 4.6591 1.7938 1.7938 4.0144 4.0144
H5 2.4056 3.7784 1.1019 4.6591 4.0144 4.0144 1.7938 1.7938
H6 2.4647 1.1032 2.9963 1.7938 4.0144 1.8049 3.3047 2.7683
H7 2.4647 1.1032 2.9963 1.7938 4.0144 1.8049 2.7683 3.3047
H8 2.4647 2.9963 1.1032 4.0144 1.7938 3.3047 2.7683 1.8049
H9 2.4647 2.9963 1.1032 4.0144 1.7938 2.7683 3.3047 1.8049
Maximum atom distance is 4.6591Å 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 99.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.913 S1 C2 H6 111.146
S1 C2 H7 111.146 S1 C3 H5 106.913
S1 C3 H8 111.146 S1 C3 H9 111.146
H4 C2 H6 108.880 H4 C2 H7 108.880
H5 C3 H8 108.880 H5 C3 H9 108.880
H6 C2 H7 109.782 H8 C3 H9 109.782

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