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Geometry for CH3CSCH3 (Thioacetone) 1A1 C2V

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

HSEh1PBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2560   -0.2560 0.0000 0.0000
S2 0.0000 0.0000 1.3760   1.3760 0.0000 0.0000
C3 0.0000 1.2638 -1.0623   -1.0623 1.2638 0.0000
C4 0.0000 -1.2638 -1.0623   -1.0623 -1.2638 0.0000
H5 0.0000 2.1491 -0.4267   -0.4267 2.1491 0.0000
H6 0.0000 -2.1491 -0.4267   -0.4267 -2.1491 0.0000
H7 0.8788 1.2877 -1.7199   -1.7199 1.2877 0.8788
H8 -0.8788 1.2877 -1.7199   -1.7199 1.2877 -0.8788
H9 -0.8788 -1.2877 -1.7199   -1.7199 -1.2877 -0.8788
H10 0.8788 -1.2877 -1.7199   -1.7199 -1.2877 0.8788
Atom - Atom Distances (Å)
  C1 S2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.6320 1.4991 1.4991 2.1558 2.1558 2.1385 2.1385 2.1385 2.1385
S2 1.6320 2.7463 2.7463 2.8050 2.8050 3.4662 3.4662 3.4662 3.4662
C3 1.4991 2.7463 2.5276 1.0898 3.4716 1.0978 1.0978 2.7775 2.7775
C4 1.4991 2.7463 2.5276 3.4716 1.0898 2.7775 2.7775 1.0978 1.0978
H5 2.1558 2.8050 1.0898 3.4716 4.2982 1.7851 1.7851 3.7757 3.7757
H6 2.1558 2.8050 3.4716 1.0898 4.2982 3.7757 3.7757 1.7851 1.7851
H7 2.1385 3.4662 1.0978 2.7775 1.7851 3.7757 1.7575 3.1179 2.5753
H8 2.1385 3.4662 1.0978 2.7775 1.7851 3.7757 1.7575 2.5753 3.1179
H9 2.1385 3.4662 2.7775 1.0978 3.7757 1.7851 3.1179 2.5753 1.7575
H10 2.1385 3.4662 2.7775 1.0978 3.7757 1.7851 2.5753 3.1179 1.7575
Maximum atom distance is 4.2982Å 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 122.537 S2 C1 C4 122.537
C3 C1 C4 114.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.786 C1 C3 H7 109.908
C1 C3 H8 109.908 C1 C4 H6 111.786
C1 C4 H9 109.908 C1 C4 H10 109.908
H5 C3 H7 109.372 H5 C3 H8 109.372
H6 C4 H9 109.372 H6 C4 H10 109.372
H7 C3 H8 106.344 H9 C4 H10 106.344

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