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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2460   -0.2460 0.0000 0.0000
S2 0.0000 0.0000 1.3627   1.3627 0.0000 0.0000
C3 0.0000 1.2644 -1.0558   -1.0558 1.2644 0.0000
C4 0.0000 -1.2644 -1.0558   -1.0558 -1.2644 0.0000
H5 0.0000 2.1390 -0.4267   -0.4267 2.1390 0.0000
H6 0.0000 -2.1390 -0.4267   -0.4267 -2.1390 0.0000
H7 0.8728 1.2818 -1.7010   -1.7010 1.2818 0.8728
H8 -0.8728 1.2818 -1.7010   -1.7010 1.2818 -0.8728
H9 -0.8728 -1.2818 -1.7010   -1.7010 -1.2818 -0.8728
H10 0.8728 -1.2818 -1.7010   -1.7010 -1.2818 0.8728
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6087 1.5015 1.5015 2.1466 2.1466 2.1265 2.1265 2.1265 2.1265
S2 1.6087 2.7291 2.7291 2.7888 2.7888 3.4338 3.4338 3.4338 3.4338
C3 1.5015 2.7291 2.5288 1.0773 3.4610 1.0855 1.0855 2.7679 2.7679
C4 1.5015 2.7291 2.5288 3.4610 1.0773 2.7679 2.7679 1.0855 1.0855
H5 2.1466 2.7888 1.0773 3.4610 4.2779 1.7664 1.7664 3.7533 3.7533
H6 2.1466 2.7888 3.4610 1.0773 4.2779 3.7533 3.7533 1.7664 1.7664
H7 2.1265 3.4338 1.0855 2.7679 1.7664 3.7533 1.7456 3.1015 2.5636
H8 2.1265 3.4338 1.0855 2.7679 1.7664 3.7533 1.7456 2.5636 3.1015
H9 2.1265 3.4338 2.7679 1.0855 3.7533 1.7664 3.1015 2.5636 1.7456
H10 2.1265 3.4338 2.7679 1.0855 3.7533 1.7664 2.5636 3.1015 1.7456
Maximum atom distance is 4.2779Å 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 122.640 S2 C1 C4 122.640
C3 C1 C4 114.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.630 C1 C3 H7 109.516
C1 C3 H8 109.516 C1 C4 H6 111.630
C1 C4 H9 109.516 C1 C4 H10 109.516
H5 C3 H7 109.516 H5 C3 H8 109.516
H6 C4 H9 109.516 H6 C4 H10 109.516
H7 C3 H8 107.036 H9 C4 H10 107.036

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