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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

PBEPBEultrafine/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 -0.2605   -0.2605 0.0000 0.0000
S2 0.0000 0.0000 1.3873   1.3873 0.0000 0.0000
C3 0.0000 1.2725 -1.0696   -1.0696 1.2725 0.0000
C4 0.0000 -1.2725 -1.0696   -1.0696 -1.2725 0.0000
H5 0.0000 2.1648 -0.4289   -0.4289 2.1648 0.0000
H6 0.0000 -2.1648 -0.4289   -0.4289 -2.1648 0.0000
H7 0.8843 1.3006 -1.7354   -1.7354 1.3006 0.8843
H8 -0.8843 1.3006 -1.7354   -1.7354 1.3006 -0.8843
H9 -0.8843 -1.3006 -1.7354   -1.7354 -1.3006 -0.8843
H10 0.8843 -1.3006 -1.7354   -1.7354 -1.3006 0.8843
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6478 1.5080 1.5080 2.1713 2.1713 2.1561 2.1561 2.1561 2.1561
S2 1.6478 2.7669 2.7669 2.8258 2.8258 3.4964 3.4964 3.4964 3.4964
C3 1.5080 2.7669 2.5450 1.0985 3.4965 1.1073 1.1073 2.8011 2.8011
C4 1.5080 2.7669 2.5450 3.4965 1.0985 2.8011 2.8011 1.1073 1.1073
H5 2.1713 2.8258 1.0985 3.4965 4.3296 1.7988 1.7988 3.8076 3.8076
H6 2.1713 2.8258 3.4965 1.0985 4.3296 3.8076 3.8076 1.7988 1.7988
H7 2.1561 3.4964 1.1073 2.8011 1.7988 3.8076 1.7687 3.1456 2.6012
H8 2.1561 3.4964 1.1073 2.8011 1.7988 3.8076 1.7687 2.6012 3.1456
H9 2.1561 3.4964 2.8011 1.1073 3.8076 1.7988 3.1456 2.6012 1.7687
H10 2.1561 3.4964 2.8011 1.1073 3.8076 1.7988 2.6012 3.1456 1.7687
Maximum atom distance is 4.3296Å 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 122.451 S2 C1 C4 122.451
C3 C1 C4 115.098
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.868 C1 C3 H7 110.123
C1 C3 H8 110.123 C1 C4 H6 111.868
C1 C4 H9 110.123 C1 C4 H10 110.123
H5 C3 H7 109.273 H5 C3 H8 109.273
H6 C4 H9 109.273 H6 C4 H10 109.273
H7 C3 H8 106.005 H9 C4 H10 106.005

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