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Geometry for CH3COCH3 (Acetone) 1A C2

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

B97D3/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1855   0.1674 -0.0799 -0.0000
O2 0.0000 0.0000 1.4107   1.2732 -0.6075 -0.0000
C3 0.0000 1.2936 -0.6182   -1.1151 -0.9013 -0.0000
C4 0.0000 -1.2936 -0.6182   -0.0009 1.4337 0.0000
H5 0.1358 2.1530 0.0458   -0.8859 -1.9629 0.1358
H6 -0.1358 -2.1530 0.0458   0.9685 1.9234 -0.1358
H7 0.7895 1.2775 -1.3838   -1.7990 -0.5571 0.7895
H8 -0.9577 1.3933 -1.1521   -1.6398 -0.7614 -0.9577
H9 -0.7895 -1.2775 -1.3838   -0.6987 1.7489 -0.7895
H10 0.9577 -1.3933 -1.1521   -0.4397 1.7536 0.9577
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2252 1.5229 1.5229 2.1618 2.1618 2.1721 2.1558 2.1721 2.1558
O2 1.2252 2.4063 2.4063 2.5529 2.5529 3.1725 3.0702 3.1725 3.0702
C3 1.5229 2.4063 2.5872 1.0946 3.5127 1.0998 1.1009 2.7964 2.9020
C4 1.5229 2.4063 2.5872 3.5127 1.0946 2.7964 2.9020 1.0998 1.1009
H5 2.1618 2.5529 1.0946 3.5127 4.3147 1.7993 1.7910 3.8300 3.8323
H6 2.1618 2.5529 3.5127 1.0946 4.3147 3.8300 3.8323 1.7993 1.7910
H7 2.1721 3.1725 1.0998 2.7964 1.7993 3.8300 1.7663 3.0036 2.6861
H8 2.1558 3.0702 1.1009 2.9020 1.7910 3.8323 1.7663 2.6861 3.3814
H9 2.1721 3.1725 2.7964 1.0998 3.8300 1.7993 3.0036 2.6861 1.7663
H10 2.1558 3.0702 2.9020 1.1009 3.8323 1.7910 2.6861 3.3814 1.7663
Maximum atom distance is 4.3147Å 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 121.853 O2 C1 C4 121.853
C3 C1 C4 116.294
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.291 C1 C3 H7 110.789
C1 C3 H8 109.441 C1 C4 H6 110.291
C1 C4 H9 110.789 C1 C4 H10 109.441
H5 C3 H7 110.160 H5 C3 H8 109.330
H6 C4 H9 110.160 H6 C4 H10 109.330
H7 C3 H8 106.754 H9 C4 H10 106.754

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