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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

CCSD(T)/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 -0.2609   -0.2609 0.0000 0.0000
S2 0.0000 0.0000 1.3929   1.3929 0.0000 0.0000
C3 0.0000 1.2800 -1.0766   -1.0766 1.2800 0.0000
C4 0.0000 -1.2800 -1.0766   -1.0766 -1.2800 0.0000
H5 0.0000 2.1698 -0.4291   -0.4291 2.1698 0.0000
H6 0.0000 -2.1698 -0.4291   -0.4291 -2.1698 0.0000
H7 0.8904 1.3009 -1.7359   -1.7359 1.3009 0.8904
H8 -0.8904 1.3009 -1.7359   -1.7359 1.3009 -0.8904
H9 -0.8904 -1.3009 -1.7359   -1.7359 -1.3009 -0.8904
H10 0.8904 -1.3009 -1.7359   -1.7359 -1.3009 0.8904
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6537 1.5179 1.5179 2.1763 2.1763 2.1589 2.1589 2.1589 2.1589
S2 1.6537 2.7815 2.7815 2.8333 2.8333 3.5035 3.5035 3.5035 3.5035
C3 1.5179 2.7815 2.5601 1.1004 3.5101 1.1081 1.1081 2.8087 2.8087
C4 1.5179 2.7815 2.5601 3.5101 1.1004 2.8087 2.8087 1.1081 1.1081
H5 2.1763 2.8333 1.1004 3.5101 4.3396 1.8043 1.8043 3.8140 3.8140
H6 2.1763 2.8333 3.5101 1.1004 4.3396 3.8140 3.8140 1.8043 1.8043
H7 2.1589 3.5035 1.1081 2.8087 1.8043 3.8140 1.7808 3.1529 2.6018
H8 2.1589 3.5035 1.1081 2.8087 1.8043 3.8140 1.7808 2.6018 3.1529
H9 2.1589 3.5035 2.8087 1.1081 3.8140 1.8043 3.1529 2.6018 1.7808
H10 2.1589 3.5035 2.8087 1.1081 3.8140 1.8043 2.6018 3.1529 1.7808
Maximum atom distance is 4.3396Å 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 122.508 S2 C1 C4 122.508
C3 C1 C4 114.984
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.448 C1 C3 H7 109.611
C1 C3 H8 109.611 C1 C4 H6 111.448
C1 C4 H9 109.611 C1 C4 H10 109.611
H5 C3 H7 109.564 H5 C3 H8 109.564
H6 C4 H9 109.564 H6 C4 H10 109.564
H7 C3 H8 106.935 H9 C4 H10 106.935

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