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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

1910171554
InChI=1S/C3H6S/c1-3(2)4/h1-2H3 INChIKey=JTNXQVCPQMQLHK-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2562   -0.2562 0.0000 0.0000
S2 0.0000 0.0000 1.3779   1.3779 0.0000 0.0000
C3 0.0000 1.2672 -1.0637   -1.0637 1.2672 0.0000
C4 0.0000 -1.2672 -1.0637   -1.0637 -1.2672 0.0000
H5 0.0000 2.1531 -0.4273   -0.4273 2.1531 0.0000
H6 0.0000 -2.1531 -0.4273   -0.4273 -2.1531 0.0000
H7 0.8794 1.2943 -1.7223   -1.7223 1.2943 0.8794
H8 -0.8794 1.2943 -1.7223   -1.7223 1.2943 -0.8794
H9 -0.8794 -1.2943 -1.7223   -1.7223 -1.2943 -0.8794
H10 0.8794 -1.2943 -1.7223   -1.7223 -1.2943 0.8794
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6341 1.5026 1.5026 2.1599 2.1599 2.1443 2.1443 2.1443 2.1443
S2 1.6341 2.7509 2.7509 2.8097 2.8097 3.4727 3.4727 3.4727 3.4727
C3 1.5026 2.7509 2.5345 1.0908 3.4791 1.0990 1.0990 2.7872 2.7872
C4 1.5026 2.7509 2.5345 3.4791 1.0908 2.7872 2.7872 1.0990 1.0990
H5 2.1599 2.8097 1.0908 3.4791 4.3063 1.7855 1.7855 3.7862 3.7862
H6 2.1599 2.8097 3.4791 1.0908 4.3063 3.7862 3.7862 1.7855 1.7855
H7 2.1443 3.4727 1.0990 2.7872 1.7855 3.7862 1.7588 3.1295 2.5885
H8 2.1443 3.4727 1.0990 2.7872 1.7855 3.7862 1.7588 2.5885 3.1295
H9 2.1443 3.4727 2.7872 1.0990 3.7862 1.7855 3.1295 2.5885 1.7588
H10 2.1443 3.4727 2.7872 1.0990 3.7862 1.7855 2.5885 3.1295 1.7588
Maximum atom distance is 4.3063Å between atoms H5 and H6.
picture of Thioacetone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 122.506 S2 C1 C4 122.506
C3 C1 C4 114.988
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.800 C1 C3 H7 110.046
C1 C3 H8 110.046 C1 C4 H6 111.800
C1 C4 H9 110.046 C1 C4 H10 110.046
H5 C3 H7 109.249 H5 C3 H8 109.249
H6 C4 H9 109.249 H6 C4 H10 109.249
H7 C3 H8 106.292 H9 C4 H10 106.292

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