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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

PBE1PBE/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 0.6672   0.6672 0.0000 0.0000
C2 0.0000 1.3721 -0.5167   -0.5167 0.0000 1.3721
C3 0.0000 -1.3721 -0.5167   -0.5167 0.0000 -1.3721
H4 0.0000 2.3036 0.0581   0.0581 0.0000 2.3036
H5 0.0000 -2.3036 0.0581   0.0581 0.0000 -2.3036
H6 0.8951 1.3475 -1.1477   -1.1477 0.8951 1.3475
H7 -0.8951 1.3475 -1.1477   -1.1477 -0.8951 1.3475
H8 -0.8951 -1.3475 -1.1477   -1.1477 -0.8951 -1.3475
H9 0.8951 -1.3475 -1.1477   -1.1477 0.8951 -1.3475
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8122 1.8122 2.3828 2.3828 2.4312 2.4312 2.4312 2.4312
C2 1.8122 2.7442 1.0946 3.7204 1.0955 1.0955 2.9318 2.9318
C3 1.8122 2.7442 3.7204 1.0946 2.9318 2.9318 1.0955 1.0955
H4 2.3828 1.0946 3.7204 4.6073 1.7803 1.7803 3.9479 3.9479
H5 2.3828 3.7204 1.0946 4.6073 3.9479 3.9479 1.7803 1.7803
H6 2.4312 1.0955 2.9318 1.7803 3.9479 1.7903 3.2354 2.6950
H7 2.4312 1.0955 2.9318 1.7803 3.9479 1.7903 2.6950 3.2354
H8 2.4312 2.9318 1.0955 3.9479 1.7803 3.2354 2.6950 1.7903
H9 2.4312 2.9318 1.0955 3.9479 1.7803 2.6950 3.2354 1.7903
Maximum atom distance is 4.6073Å 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 98.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.540 S1 C2 H6 111.055
S1 C2 H7 111.055 S1 C3 H5 107.540
S1 C3 H8 111.055 S1 C3 H9 111.055
H4 C2 H6 108.758 H4 C2 H7 108.758
H5 C3 H8 108.758 H5 C3 H9 108.758
H6 C2 H7 109.596 H8 C3 H9 109.596

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