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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

CCSD(T)/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6749   0.0000 0.6749 0.0000
C2 0.0000 1.3778 -0.5225   1.3778 -0.5225 0.0000
C3 0.0000 -1.3778 -0.5225   -1.3778 -0.5225 0.0000
H4 0.0000 2.3190 0.0552   2.3190 0.0552 0.0000
H5 0.0000 -2.3190 0.0552   -2.3190 0.0552 0.0000
H6 0.9034 1.3500 -1.1600   1.3500 -1.1600 0.9034
H7 -0.9034 1.3500 -1.1600   1.3500 -1.1600 -0.9034
H8 -0.9034 -1.3500 -1.1600   -1.3500 -1.1600 -0.9034
H9 0.9034 -1.3500 -1.1600   -1.3500 -1.1600 0.9034
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8254 1.8254 2.4004 2.4004 2.4507 2.4507 2.4507 2.4507
C2 1.8254 2.7557 1.1043 3.7417 1.1060 1.1060 2.9434 2.9434
C3 1.8254 2.7557 3.7417 1.1043 2.9434 2.9434 1.1060 1.1060
H4 2.4004 1.1043 3.7417 4.6380 1.7977 1.7977 3.9692 3.9692
H5 2.4004 3.7417 1.1043 4.6380 3.9692 3.9692 1.7977 1.7977
H6 2.4507 1.1060 2.9434 1.7977 3.9692 1.8067 3.2488 2.7001
H7 2.4507 1.1060 2.9434 1.7977 3.9692 1.8067 2.7001 3.2488
H8 2.4507 2.9434 1.1060 3.9692 1.7977 3.2488 2.7001 1.8067
H9 2.4507 2.9434 1.1060 3.9692 1.7977 2.7001 3.2488 1.8067
Maximum atom distance is 4.6380Å 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 98.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.465 S1 C2 H6 111.047
S1 C2 H7 111.047 S1 C3 H5 107.465
S1 C3 H8 111.047 S1 C3 H9 111.047
H4 C2 H6 108.843 H4 C2 H7 108.843
H5 C3 H8 108.843 H5 C3 H9 108.843
H6 C2 H7 109.524 H8 C3 H9 109.524

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