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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2498   -0.2498 0.0000 0.0000
S2 0.0000 0.0000 1.3740   1.3740 0.0000 0.0000
C3 0.0000 1.2680 -1.0641   -1.0641 1.2680 0.0000
C4 0.0000 -1.2680 -1.0641   -1.0641 -1.2680 0.0000
H5 0.0000 2.1510 -0.4250   -0.4250 2.1510 0.0000
H6 0.0000 -2.1510 -0.4250   -0.4250 -2.1510 0.0000
H7 0.8813 1.2920 -1.7167   -1.7167 1.2920 0.8813
H8 -0.8813 1.2920 -1.7167   -1.7167 1.2920 -0.8813
H9 -0.8813 -1.2920 -1.7167   -1.7167 -1.2920 -0.8813
H10 0.8813 -1.2920 -1.7167   -1.7167 -1.2920 0.8813
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6239 1.5070 1.5070 2.1581 2.1581 2.1442 2.1442 2.1442 2.1442
S2 1.6239 2.7481 2.7481 2.8042 2.8042 3.4639 3.4639 3.4639 3.4639
C3 1.5070 2.7481 2.5361 1.0899 3.4782 1.0969 1.0969 2.7850 2.7850
C4 1.5070 2.7481 2.5361 3.4782 1.0899 2.7850 2.7850 1.0969 1.0969
H5 2.1581 2.8042 1.0899 3.4782 4.3020 1.7841 1.7841 3.7814 3.7814
H6 2.1581 2.8042 3.4782 1.0899 4.3020 3.7814 3.7814 1.7841 1.7841
H7 2.1442 3.4639 1.0969 2.7850 1.7841 3.7814 1.7626 3.1279 2.5840
H8 2.1442 3.4639 1.0969 2.7850 1.7841 3.7814 1.7626 2.5840 3.1279
H9 2.1442 3.4639 2.7850 1.0969 3.7814 1.7841 3.1279 2.5840 1.7626
H10 2.1442 3.4639 2.7850 1.0969 3.7814 1.7841 2.5840 3.1279 1.7626
Maximum atom distance is 4.3020Å 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 122.705 S2 C1 C4 122.705
C3 C1 C4 114.589
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.399 C1 C3 H7 109.869
C1 C3 H8 109.869 C1 C4 H6 111.399
C1 C4 H9 109.869 C1 C4 H10 109.869
H5 C3 H7 109.339 H5 C3 H8 109.339
H6 C4 H9 109.339 H6 C4 H10 109.339
H7 C3 H8 106.920 H9 C4 H10 106.920

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