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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1873   0.0000 0.1873 0.0000
O2 0.0000 0.0000 1.4030   0.0000 1.4030 0.0000
C3 0.0000 1.2828 -0.6165   1.2828 -0.6165 -0.0000
C4 0.0000 -1.2828 -0.6165   -1.2828 -0.6165 0.0000
H5 0.0003 2.1392 0.0544   2.1392 0.0544 0.0003
H6 -0.0003 -2.1392 0.0544   -2.1392 0.0544 -0.0003
H7 0.8783 1.3200 -1.2649   1.3200 -1.2649 0.8782
H8 -0.8784 1.3203 -1.2647   1.3203 -1.2647 -0.8784
H9 -0.8783 -1.3200 -1.2649   -1.3200 -1.2649 -0.8782
H10 0.8784 -1.3203 -1.2647   -1.3203 -1.2647 0.8784
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2157 1.5138 1.5138 2.1433 2.1433 2.1500 2.1501 2.1500 2.1501
O2 1.2157 2.3925 2.3925 2.5288 2.5288 3.1035 3.1035 3.1035 3.1035
C3 1.5138 2.3925 2.5656 1.0879 3.4871 1.0923 1.0923 2.8225 2.8227
C4 1.5138 2.3925 2.5656 3.4871 1.0879 2.8225 2.8227 1.0923 1.0923
H5 2.1433 2.5288 1.0879 3.4871 4.2784 1.7840 1.7840 3.8051 3.8051
H6 2.1433 2.5288 3.4871 1.0879 4.2784 3.8051 3.8051 1.7840 1.7840
H7 2.1500 3.1035 1.0923 2.8225 1.7840 3.8051 1.7566 3.1709 2.6403
H8 2.1501 3.1035 1.0923 2.8227 1.7840 3.8051 1.7566 2.6403 3.1716
H9 2.1500 3.1035 2.8225 1.0923 3.8051 1.7840 3.1709 2.6403 1.7566
H10 2.1501 3.1035 2.8227 1.0923 3.8051 1.7840 2.6403 3.1716 1.7566
Maximum atom distance is 4.2784Å 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 122.072 O2 C1 C4 122.072
C3 C1 C4 115.857
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.851 C1 C3 H7 110.124
C1 C3 H8 110.131 C1 C4 H6 109.851
C1 C4 H9 110.124 C1 C4 H10 110.131
H5 C3 H7 109.820 H5 C3 H8 109.827
H6 C4 H9 109.820 H6 C4 H10 109.827
H7 C3 H8 107.046 H9 C4 H10 107.046

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