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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

MP2=FULL/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 -0.2522   -0.2522 0.0000 0.0000
S2 0.0000 0.0000 1.3747   1.3747 0.0000 0.0000
C3 0.0000 1.2653 -1.0638   -1.0638 1.2653 0.0000
C4 0.0000 -1.2653 -1.0638   -1.0638 -1.2653 0.0000
H5 0.0000 2.1483 -0.4252   -0.4252 2.1483 0.0000
H6 0.0000 -2.1483 -0.4252   -0.4252 -2.1483 0.0000
H7 0.8804 1.2908 -1.7163   -1.7163 1.2908 0.8804
H8 -0.8804 1.2908 -1.7163   -1.7163 1.2908 -0.8804
H9 -0.8804 -1.2908 -1.7163   -1.7163 -1.2908 -0.8804
H10 0.8804 -1.2908 -1.7163   -1.7163 -1.2908 0.8804
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6269 1.5032 1.5032 2.1552 2.1552 2.1413 2.1413 2.1413 2.1413
S2 1.6269 2.7473 2.7473 2.8027 2.8027 3.4635 3.4635 3.4635 3.4635
C3 1.5032 2.7473 2.5306 1.0897 3.4728 1.0961 1.0961 2.7811 2.7811
C4 1.5032 2.7473 2.5306 3.4728 1.0897 2.7811 2.7811 1.0961 1.0961
H5 2.1552 2.8027 1.0897 3.4728 4.2966 1.7825 1.7825 3.7775 3.7775
H6 2.1552 2.8027 3.4728 1.0897 4.2966 3.7775 3.7775 1.7825 1.7825
H7 2.1413 3.4635 1.0961 2.7811 1.7825 3.7775 1.7608 3.1249 2.5816
H8 2.1413 3.4635 1.0961 2.7811 1.7825 3.7775 1.7608 2.5816 3.1249
H9 2.1413 3.4635 2.7811 1.0961 3.7775 1.7825 3.1249 2.5816 1.7608
H10 2.1413 3.4635 2.7811 1.0961 3.7775 1.7825 2.5816 3.1249 1.7608
Maximum atom distance is 4.2966Å 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 122.679 S2 C1 C4 122.679
C3 C1 C4 114.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.445 C1 C3 H7 109.937
C1 C3 H8 109.937 C1 C4 H6 111.445
C1 C4 H9 109.937 C1 C4 H10 109.937
H5 C3 H7 109.269 H5 C3 H8 109.269
H6 C4 H9 109.269 H6 C4 H10 109.269
H7 C3 H8 106.872 H9 C4 H10 106.872

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