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Geometry for CH3COCH3 (Acetone) 1A C2

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

wB97X-D/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1906   0.1785 -0.0669 0.0000
O2 0.0000 0.0000 1.3936   1.3049 -0.4891 0.0000
C3 0.0000 1.2840 -0.6139   -1.0255 -0.9868 0.0000
C4 0.0000 -1.2840 -0.6139   -0.1242 1.4178 -0.0000
H5 0.1560 2.1350 0.0457   -0.7066 -2.0152 0.1560
H6 -0.1560 -2.1350 0.0457   0.7921 1.9832 -0.1560
H7 0.7729 1.2589 -1.3850   -1.7388 -0.6927 0.7729
H8 -0.9611 1.3928 -1.1233   -1.5407 -0.9099 -0.9611
H9 -0.7729 -1.2589 -1.3850   -0.8551 1.6650 -0.7729
H10 0.9611 -1.3928 -1.1233   -0.5630 1.6985 0.9611
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2030 1.5153 1.5153 2.1456 2.1456 2.1599 2.1425 2.1599 2.1425
O2 1.2030 2.3830 2.3830 2.5297 2.5297 3.1469 3.0329 3.1469 3.0329
C3 1.5153 2.3830 2.5680 1.0880 3.4856 1.0921 1.0931 2.7674 2.8894
C4 1.5153 2.3830 2.5680 3.4856 1.0880 2.7674 2.8894 1.0921 1.0931
H5 2.1456 2.5297 1.0880 3.4856 4.2815 1.7875 1.7791 3.7985 3.8027
H6 2.1456 2.5297 3.4856 1.0880 4.2815 3.7985 3.8027 1.7875 1.7791
H7 2.1599 3.1469 1.0921 2.7674 1.7875 3.7985 1.7587 2.9545 2.6713
H8 2.1425 3.0329 1.0931 2.8894 1.7791 3.8027 1.7587 2.6713 3.3844
H9 2.1599 3.1469 2.7674 1.0921 3.7985 1.7875 2.9545 2.6713 1.7587
H10 2.1425 3.0329 2.8894 1.0931 3.8027 1.7791 2.6713 3.3844 1.7587
Maximum atom distance is 4.2815Å 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 122.071 O2 C1 C4 122.071
C3 C1 C4 115.858
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.934 C1 C3 H7 110.821
C1 C3 H8 109.377 C1 C4 H6 109.934
C1 C4 H9 110.821 C1 C4 H10 109.377
H5 C3 H7 110.158 H5 C3 H8 109.311
H6 C4 H9 110.158 H6 C4 H10 109.311
H7 C3 H8 107.186 H9 C4 H10 107.186

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