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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1886   0.0000 0.1886 0.0000
O2 0.0000 0.0000 1.4404   0.0000 1.4404 0.0000
C3 0.0000 1.2911 -0.6358   1.2911 -0.6358 0.0000
C4 0.0000 -1.2911 -0.6358   -1.2911 -0.6358 -0.0000
H5 0.0008 2.1464 0.0437   2.1464 0.0437 0.0009
H6 -0.0008 -2.1464 0.0437   -2.1464 0.0437 -0.0009
H7 0.8867 1.3265 -1.2790   1.3265 -1.2790 0.8867
H8 -0.8879 1.3273 -1.2772   1.3273 -1.2772 -0.8879
H9 -0.8867 -1.3265 -1.2790   -1.3265 -1.2790 -0.8867
H10 0.8879 -1.3273 -1.2772   -1.3273 -1.2772 0.8879
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2518 1.5318 1.5318 2.1513 2.1513 2.1678 2.1677 2.1678 2.1677
O2 1.2518 2.4449 2.4449 2.5608 2.5608 3.1529 3.1521 3.1529 3.1521
C3 1.5318 2.4449 2.5822 1.0924 3.5040 1.0960 1.0960 2.8376 2.8383
C4 1.5318 2.4449 2.5822 3.5040 1.0924 2.8376 2.8383 1.0960 1.0960
H5 2.1513 2.5608 1.0924 3.5040 4.2928 1.7907 1.7905 3.8208 3.8208
H6 2.1513 2.5608 3.5040 1.0924 4.2928 3.8208 3.8208 1.7907 1.7905
H7 2.1678 3.1529 1.0960 2.8376 1.7907 3.8208 1.7746 3.1911 2.6538
H8 2.1677 3.1521 1.0960 2.8383 1.7905 3.8208 1.7746 2.6538 3.1938
H9 2.1678 3.1529 2.8376 1.0960 3.8208 1.7907 3.1911 2.6538 1.7746
H10 2.1677 3.1521 2.8383 1.0960 3.8208 1.7905 2.6538 3.1938 1.7746
Maximum atom distance is 4.2928Å 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 122.559 O2 C1 C4 122.559
C3 C1 C4 114.883
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 108.977 C1 C3 H7 110.062
C1 C3 H8 110.047 C1 C4 H6 108.977
C1 C4 H9 110.062 C1 C4 H10 110.047
H5 C3 H7 109.825 H5 C3 H8 109.804
H6 C4 H9 109.825 H6 C4 H10 109.804
H7 C3 H8 108.116 H9 C4 H10 108.116

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