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Geometry for CH3COCH3 (Acetone) 1A1 C2V

1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N

B3LYP/SDD


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1753   0.0000 0.1753 0.0000
O2 0.0000 0.0000 1.4244   0.0000 1.4244 0.0000
C3 0.0000 1.2979 -0.6226   1.2979 -0.6226 0.0019
C4 0.0000 -1.2979 -0.6226   -1.2979 -0.6226 -0.0019
H5 0.1905 2.1478 0.0380   2.1475 0.0380 0.1936
H6 -0.1905 -2.1478 0.0380   -2.1475 0.0380 -0.1936
H7 0.7530 1.2686 -1.4209   1.2674 -1.4209 0.7549
H8 -0.9786 1.4347 -1.1050   1.4361 -1.1050 -0.9765
H9 -0.7530 -1.2686 -1.4209   -1.2674 -1.4209 -0.7549
H10 0.9786 -1.4347 -1.1050   -1.4361 -1.1050 0.9765
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2491 1.5235 1.5235 2.1606 2.1606 2.1735 2.1576 2.1735 2.1576
O2 1.2491 2.4238 2.4238 2.5635 2.5635 3.2050 3.0682 3.2050 3.0682
C3 1.5235 2.4238 2.5957 1.0932 3.5136 1.0978 1.0996 2.7912 2.9423
C4 1.5235 2.4238 2.5957 3.5136 1.0932 2.7912 2.9423 1.0978 1.0996
H5 2.1606 2.5635 1.0932 3.5136 4.3125 1.7939 1.7838 3.8328 3.8421
H6 2.1606 2.5635 3.5136 1.0932 4.3125 3.8328 3.8421 1.7939 1.7838
H7 2.1735 3.2050 1.0978 2.7912 1.7939 3.8328 1.7681 2.9505 2.7309
H8 2.1576 3.0682 1.0996 2.9423 1.7838 3.8421 1.7681 2.7309 3.4733
H9 2.1735 3.2050 2.7912 1.0978 3.8328 1.7939 2.9505 2.7309 1.7681
H10 2.1576 3.0682 2.9423 1.0996 3.8421 1.7838 2.7309 3.4733 1.7681
Maximum atom distance is 4.3125Å between atoms H5 and H6.
picture of Acetone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 C3 121.584 O2 C1 C4 121.584
C3 C1 C4 116.832
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.230 C1 C3 H7 110.984
C1 C3 H8 109.617 C1 C4 H6 110.230
C1 C4 H9 110.984 C1 C4 H10 109.617
H5 C3 H7 109.918 H5 C3 H8 108.871
H6 C4 H9 109.918 H6 C4 H10 108.871
H7 C3 H8 107.147 H9 C4 H10 107.147

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