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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B2PLYP=FULL/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6892   0.0000 0.6892 0.0000
C2 0.0000 1.4322 -0.5402   1.4322 -0.5402 0.0000
C3 0.0000 -1.4322 -0.5402   -1.4322 -0.5402 0.0000
H4 0.0000 2.3484 0.0509   2.3484 0.0509 0.0000
H5 0.0000 -2.3484 0.0509   -2.3484 0.0509 0.0000
H6 0.8963 1.3957 -1.1615   1.3957 -1.1615 0.8963
H7 -0.8963 1.3957 -1.1615   1.3957 -1.1615 -0.8963
H8 -0.8963 -1.3957 -1.1615   -1.3957 -1.1615 -0.8963
H9 0.8963 -1.3957 -1.1615   -1.3957 -1.1615 0.8963
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8875 1.8875 2.4336 2.4336 2.4853 2.4853 2.4853 2.4853
C2 1.8875 2.8645 1.0903 3.8266 1.0912 1.0912 3.0310 3.0310
C3 1.8875 2.8645 3.8266 1.0903 3.0310 3.0310 1.0912 1.0912
H4 2.4336 1.0903 3.8266 4.6968 1.7835 1.7835 4.0363 4.0363
H5 2.4336 3.8266 1.0903 4.6968 4.0363 4.0363 1.7835 1.7835
H6 2.4853 1.0912 3.0310 1.7835 4.0363 1.7926 3.3175 2.7915
H7 2.4853 1.0912 3.0310 1.7835 4.0363 1.7926 2.7915 3.3175
H8 2.4853 3.0310 1.0912 4.0363 1.7835 3.3175 2.7915 1.7926
H9 2.4853 3.0310 1.0912 4.0363 1.7835 2.7915 3.3175 1.7926
Maximum atom distance is 4.6968Å 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 98.718
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.531 S1 C2 H6 110.211
S1 C2 H7 110.211 S1 C3 H5 106.531
S1 C3 H8 110.211 S1 C3 H9 110.211
H4 C2 H6 109.682 H4 C2 H7 109.682
H5 C3 H8 109.682 H5 C3 H9 109.682
H6 C2 H7 110.445 H8 C3 H9 110.445

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