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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/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6691   0.0000 0.6691 0.0000
C2 0.0000 1.3910 -0.5197   1.3910 -0.5197 0.0000
C3 0.0000 -1.3910 -0.5197   -1.3910 -0.5197 0.0000
H4 0.0000 2.3161 0.0637   2.3161 0.0637 0.0000
H5 0.0000 -2.3161 0.0637   -2.3161 0.0637 0.0000
H6 0.8949 1.3684 -1.1491   1.3684 -1.1491 0.8949
H7 -0.8949 1.3684 -1.1491   1.3684 -1.1491 -0.8949
H8 -0.8949 -1.3684 -1.1491   -1.3684 -1.1491 -0.8949
H9 0.8949 -1.3684 -1.1491   -1.3684 -1.1491 0.8949
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8298 1.8298 2.3940 2.3940 2.4452 2.4452 2.4452 2.4452
C2 1.8298 2.7821 1.0937 3.7528 1.0943 1.0943 2.9684 2.9684
C3 1.8298 2.7821 3.7528 1.0937 2.9684 2.9684 1.0943 1.0943
H4 2.3940 1.0937 3.7528 4.6323 1.7804 1.7804 3.9809 3.9809
H5 2.3940 3.7528 1.0937 4.6323 3.9809 3.9809 1.7804 1.7804
H6 2.4452 1.0943 2.9684 1.7804 3.9809 1.7897 3.2700 2.7368
H7 2.4452 1.0943 2.9684 1.7804 3.9809 1.7897 2.7368 3.2700
H8 2.4452 2.9684 1.0943 3.9809 1.7804 3.2700 2.7368 1.7897
H9 2.4452 2.9684 1.0943 3.9809 1.7804 2.7368 3.2700 1.7897
Maximum atom distance is 4.6323Å 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 98.968
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.251 S1 C2 H6 110.975
S1 C2 H7 110.975 S1 C3 H5 107.251
S1 C3 H8 110.975 S1 C3 H9 110.975
H4 C2 H6 108.923 H4 C2 H7 108.923
H5 C3 H8 108.923 H5 C3 H9 108.923
H6 C2 H7 109.719 H8 C3 H9 109.719

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