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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

B1B95/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2596   -0.2596 0.0000 0.0000
S2 0.0000 0.0000 1.3727   1.3727 0.0000 0.0000
C3 0.0000 1.2639 -1.0586   -1.0586 1.2639 0.0000
C4 0.0000 -1.2639 -1.0586   -1.0586 -1.2639 0.0000
H5 0.0000 2.1451 -0.4159   -0.4159 2.1451 0.0000
H6 0.0000 -2.1451 -0.4159   -0.4159 -2.1451 0.0000
H7 0.8792 1.2882 -1.7177   -1.7177 1.2882 0.8792
H8 -0.8792 1.2882 -1.7177   -1.7177 1.2882 -0.8792
H9 -0.8792 -1.2882 -1.7177   -1.7177 -1.2882 -0.8792
H10 0.8792 -1.2882 -1.7177   -1.7177 -1.2882 0.8792
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6323 1.4953 1.4953 2.1508 2.1508 2.1350 2.1350 2.1350 2.1350
S2 1.6323 2.7402 2.7402 2.7930 2.7930 3.4616 3.4616 3.4616 3.4616
C3 1.4953 2.7402 2.5279 1.0906 3.4691 1.0991 1.0991 2.7786 2.7786
C4 1.4953 2.7402 2.5279 3.4691 1.0906 2.7786 2.7786 1.0991 1.0991
H5 2.1508 2.7930 1.0906 3.4691 4.2902 1.7894 1.7894 3.7756 3.7756
H6 2.1508 2.7930 3.4691 1.0906 4.2902 3.7756 3.7756 1.7894 1.7894
H7 2.1350 3.4616 1.0991 2.7786 1.7894 3.7756 1.7583 3.1192 2.5763
H8 2.1350 3.4616 1.0991 2.7786 1.7894 3.7756 1.7583 2.5763 3.1192
H9 2.1350 3.4616 2.7786 1.0991 3.7756 1.7894 3.1192 2.5763 1.7583
H10 2.1350 3.4616 2.7786 1.0991 3.7756 1.7894 2.5763 3.1192 1.7583
Maximum atom distance is 4.2902Å 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 122.298 S2 C1 C4 122.298
C3 C1 C4 115.405
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.598 C1 C3 H7 109.820
C1 C3 H8 109.820 C1 C4 H6 111.598
C1 C4 H9 109.820 C1 C4 H10 109.820
H5 C3 H7 109.607 H5 C3 H8 109.607
H6 C4 H9 109.607 H6 C4 H10 109.607
H7 C3 H8 106.245 H9 C4 H10 106.245

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