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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/6-311+G(3df,2p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1853   0.0000 0.1853 0.0000
O2 0.0000 0.0000 1.3938   0.0000 1.3938 0.0000
C3 0.0000 1.2880 -0.6113   1.2880 -0.6113 -0.0000
C4 0.0000 -1.2880 -0.6113   -1.2880 -0.6113 0.0000
H5 0.0000 2.1430 0.0592   2.1430 0.0592 -0.0000
H6 -0.0000 -2.1430 0.0592   -2.1430 0.0592 0.0000
H7 0.8770 1.3302 -1.2610   1.3302 -1.2610 0.8770
H8 -0.8764 1.3303 -1.2617   1.3303 -1.2617 -0.8765
H9 -0.8770 -1.3302 -1.2610   -1.3302 -1.2610 -0.8770
H10 0.8764 -1.3303 -1.2617   -1.3303 -1.2617 0.8765
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2086 1.5144 1.5144 2.1467 2.1467 2.1518 2.1521 2.1518 2.1521
O2 1.2086 2.3831 2.3831 2.5246 2.5246 3.0963 3.0967 3.0963 3.0967
C3 1.5144 2.3831 2.5759 1.0866 3.4959 1.0923 1.0922 2.8366 2.8366
C4 1.5144 2.3831 2.5759 3.4959 1.0866 2.8366 2.8366 1.0923 1.0922
H5 2.1467 2.5246 1.0866 3.4959 4.2861 1.7812 1.7814 3.8178 3.8179
H6 2.1467 2.5246 3.4959 1.0866 4.2861 3.8178 3.8179 1.7812 1.7814
H7 2.1518 3.0963 1.0923 2.8366 1.7812 3.8178 1.7534 3.1865 2.6605
H8 2.1521 3.0967 1.0922 2.8366 1.7814 3.8179 1.7534 2.6605 3.1861
H9 2.1518 3.0963 2.8366 1.0923 3.8178 1.7812 3.1865 2.6605 1.7534
H10 2.1521 3.0967 2.8366 1.0922 3.8179 1.7814 2.6605 3.1861 1.7534
Maximum atom distance is 4.2861Å 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 121.734 O2 C1 C4 121.734
C3 C1 C4 116.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.165 C1 C3 H7 110.228
C1 C3 H8 110.253 C1 C4 H6 110.165
C1 C4 H9 110.228 C1 C4 H10 110.253
H5 C3 H7 109.672 H5 C3 H8 109.694
H6 C4 H9 109.672 H6 C4 H10 109.694
H7 C3 H8 106.769 H9 C4 H10 106.769

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