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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2=FULL/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 0.1822   0.1822 -0.0000 0.0000
O2 0.0000 0.0000 1.3966   1.3966 -0.0000 0.0000
C3 0.0000 1.2782 -0.6119   -0.6119 0.0000 1.2782
C4 0.0000 -1.2782 -0.6119   -0.6119 0.0000 -1.2782
H5 0.0006 2.1326 0.0550   0.0550 0.0006 2.1326
H6 -0.0006 -2.1326 0.0550   0.0550 -0.0006 -2.1326
H7 0.8753 1.3139 -1.2587   -1.2586 0.8753 1.3139
H8 -0.8758 1.3144 -1.2579   -1.2579 -0.8758 1.3144
H9 -0.8753 -1.3139 -1.2587   -1.2587 -0.8752 -1.3139
H10 0.8758 -1.3144 -1.2579   -1.2579 0.8758 -1.3144
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2143 1.5048 1.5048 2.1364 2.1364 2.1374 2.1374 2.1374 2.1374
O2 1.2143 2.3807 2.3807 2.5195 2.5195 3.0891 3.0888 3.0891 3.0888
C3 1.5048 2.3807 2.5565 1.0838 3.4754 1.0889 1.0888 2.8113 2.8118
C4 1.5048 2.3807 2.5565 3.4754 1.0838 2.8113 2.8118 1.0889 1.0888
H5 2.1364 2.5195 1.0838 3.4754 4.2652 1.7779 1.7780 3.7909 3.7910
H6 2.1364 2.5195 3.4754 1.0838 4.2652 3.7909 3.7910 1.7779 1.7780
H7 2.1374 3.0891 1.0889 2.8113 1.7779 3.7909 1.7510 3.1574 2.6283
H8 2.1374 3.0888 1.0888 2.8118 1.7780 3.7910 1.7510 2.6283 3.1589
H9 2.1374 3.0891 2.8113 1.0889 3.7909 1.7779 3.1574 2.6283 1.7510
H10 2.1374 3.0888 2.8118 1.0888 3.7910 1.7780 2.6283 3.1589 1.7510
Maximum atom distance is 4.2652Å 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 121.852 O2 C1 C4 121.852
C3 C1 C4 116.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.173 C1 C3 H7 109.953
C1 C3 H8 109.955 C1 C4 H6 110.173
C1 C4 H9 109.953 C1 C4 H10 109.955
H5 C3 H7 109.831 H5 C3 H8 109.835
H6 C4 H9 109.831 H6 C4 H10 109.835
H7 C3 H8 107.043 H9 C4 H10 107.043

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