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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6509   0.6509 0.0000 0.0000
C2 0.0000 1.3861 -0.5055   -0.5055 0.0000 1.3861
C3 0.0000 -1.3861 -0.5055   -0.5055 0.0000 -1.3861
H4 0.0000 2.2945 0.0834   0.0834 0.0000 2.2945
H5 0.0000 -2.2945 0.0834   0.0834 0.0000 -2.2945
H6 0.8859 1.3721 -1.1288   -1.1288 0.8859 1.3721
H7 -0.8859 1.3721 -1.1288   -1.1288 -0.8859 1.3721
H8 -0.8859 -1.3721 -1.1288   -1.1288 -0.8859 -1.3721
H9 0.8859 -1.3721 -1.1288   -1.1288 0.8859 -1.3721
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8052 1.8052 2.3637 2.3637 2.4156 2.4156 2.4156 2.4156
C2 1.8052 2.7721 1.0827 3.7274 1.0833 1.0833 2.9633 2.9633
C3 1.8052 2.7721 3.7274 1.0827 2.9633 2.9633 1.0833 1.0833
H4 2.3637 1.0827 3.7274 4.5891 1.7621 1.7621 3.9622 3.9622
H5 2.3637 3.7274 1.0827 4.5891 3.9622 3.9622 1.7621 1.7621
H6 2.4156 1.0833 2.9633 1.7621 3.9622 1.7718 3.2666 2.7443
H7 2.4156 1.0833 2.9633 1.7621 3.9622 1.7718 2.7443 3.2666
H8 2.4156 2.9633 1.0833 3.9622 1.7621 3.2666 2.7443 1.7718
H9 2.4156 2.9633 1.0833 3.9622 1.7621 2.7443 3.2666 1.7718
Maximum atom distance is 4.5891Å 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 100.318
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.206 S1 C2 H6 111.024
S1 C2 H7 111.024 S1 C3 H5 107.206
S1 C3 H8 111.024 S1 C3 H9 111.024
H4 C2 H6 108.890 H4 C2 H7 108.890
H5 C3 H8 108.890 H5 C3 H9 108.890
H6 C2 H7 109.728 H8 C3 H9 109.728

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