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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/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1738   0.0000 0.1738 0.0000
O2 0.0000 0.0000 1.4153   0.0000 1.4153 0.0000
C3 0.0000 1.2921 -0.6180   1.2921 -0.6180 -0.0000
C4 0.0000 -1.2921 -0.6180   -1.2921 -0.6180 0.0000
H5 -0.0005 2.1447 0.0634   2.1447 0.0634 -0.0006
H6 0.0005 -2.1447 0.0634   -2.1447 0.0634 0.0006
H7 0.8824 1.3462 -1.2684   1.3462 -1.2684 0.8824
H8 -0.8818 1.3457 -1.2693   1.3457 -1.2693 -0.8818
H9 -0.8824 -1.3462 -1.2684   -1.3462 -1.2684 -0.8824
H10 0.8818 -1.3457 -1.2693   -1.3457 -1.2693 0.8818
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2415 1.5154 1.5154 2.1475 2.1475 2.1612 2.1613 2.1612 2.1613
O2 1.2415 2.4091 2.4091 2.5352 2.5352 3.1294 3.1298 3.1294 3.1298
C3 1.5154 2.4091 2.5842 1.0914 3.5037 1.0975 1.0975 2.8569 2.8565
C4 1.5154 2.4091 2.5842 3.5037 1.0914 2.8569 2.8565 1.0975 1.0975
H5 2.1475 2.5352 1.0914 3.5037 4.2894 1.7863 1.7863 3.8389 3.8389
H6 2.1475 2.5352 3.5037 1.0914 4.2894 3.8389 3.8389 1.7863 1.7863
H7 2.1612 3.1294 1.0975 2.8569 1.7863 3.8389 1.7642 3.2192 2.6919
H8 2.1613 3.1298 1.0975 2.8565 1.7863 3.8389 1.7642 2.6919 3.2177
H9 2.1612 3.1294 2.8569 1.0975 3.8389 1.7863 3.2192 2.6919 1.7642
H10 2.1613 3.1298 2.8565 1.0975 3.8389 1.7863 2.6919 3.2177 1.7642
Maximum atom distance is 4.2894Å 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 121.502 O2 C1 C4 121.502
C3 C1 C4 116.997
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.866 C1 C3 H7 110.588
C1 C3 H8 110.592 C1 C4 H6 109.866
C1 C4 H9 110.588 C1 C4 H10 110.592
H5 C3 H7 109.382 H5 C3 H8 109.385
H6 C4 H9 109.382 H6 C4 H10 109.385
H7 C3 H8 106.973 H9 C4 H10 106.973

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