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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/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 0.6632   0.0000 0.6632 0.0000
C2 0.0000 1.3945 -0.5152   1.3945 -0.5152 0.0000
C3 0.0000 -1.3945 -0.5152   -1.3945 -0.5152 0.0000
H4 0.0000 2.3137 0.0755   2.3137 0.0755 0.0000
H5 0.0000 -2.3137 0.0755   -2.3137 0.0755 0.0000
H6 0.8946 1.3814 -1.1449   1.3814 -1.1449 0.8946
H7 -0.8946 1.3814 -1.1449   1.3814 -1.1449 -0.8946
H8 -0.8946 -1.3814 -1.1449   -1.3814 -1.1449 -0.8946
H9 0.8946 -1.3814 -1.1449   -1.3814 -1.1449 0.8946
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8257 1.8257 2.3871 2.3871 2.4450 2.4450 2.4450 2.4450
C2 1.8257 2.7890 1.0926 3.7549 1.0941 1.0941 2.9837 2.9837
C3 1.8257 2.7890 3.7549 1.0926 2.9837 2.9837 1.0941 1.0941
H4 2.3871 1.0926 3.7549 4.6273 1.7774 1.7774 3.9929 3.9929
H5 2.3871 3.7549 1.0926 4.6273 3.9929 3.9929 1.7774 1.7774
H6 2.4450 1.0941 2.9837 1.7774 3.9929 1.7893 3.2916 2.7627
H7 2.4450 1.0941 2.9837 1.7774 3.9929 1.7893 2.7627 3.2916
H8 2.4450 2.9837 1.0941 3.9929 1.7774 3.2916 2.7627 1.7893
H9 2.4450 2.9837 1.0941 3.9929 1.7774 2.7627 3.2916 1.7893
Maximum atom distance is 4.6273Å 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 99.604
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.076 S1 C2 H6 111.244
S1 C2 H7 111.244 S1 C3 H5 107.076
S1 C3 H8 111.244 S1 C3 H9 111.244
H4 C2 H6 108.738 H4 C2 H7 108.738
H5 C3 H8 108.738 H5 C3 H9 108.738
H6 C2 H7 109.704 H8 C3 H9 109.704

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