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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3PW91/6-31+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 0.1821   0.1821 0.0000 0.0000
O2 0.0000 0.0000 1.3988   1.3988 0.0000 0.0000
C3 0.0000 1.2883 -0.6125   -0.6125 0.0000 1.2883
C4 0.0000 -1.2883 -0.6125   -0.6125 0.0000 -1.2883
H5 0.0000 2.1449 0.0628   0.0628 0.0000 2.1449
H6 0.0000 -2.1449 0.0628   0.0628 0.0000 -2.1449
H7 0.8801 1.3326 -1.2646   -1.2646 0.8801 1.3326
H8 -0.8801 1.3326 -1.2646   -1.2646 -0.8801 1.3326
H9 -0.8801 -1.3326 -1.2646   -1.2646 -0.8801 -1.3326
H10 0.8801 -1.3326 -1.2646   -1.2646 0.8801 -1.3326
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2167 1.5136 1.5136 2.1483 2.1483 2.1548 2.1548 2.1548 2.1548
O2 1.2167 2.3886 2.3886 2.5270 2.5270 3.1055 3.1055 3.1055 3.1055
C3 1.5136 2.3886 2.5766 1.0909 3.4990 1.0962 1.0962 2.8406 2.8406
C4 1.5136 2.3886 2.5766 3.4990 1.0909 2.8406 2.8406 1.0962 1.0962
H5 2.1483 2.5270 1.0909 3.4990 4.2899 1.7878 1.7878 3.8249 3.8249
H6 2.1483 2.5270 3.4990 1.0909 4.2899 3.8249 3.8249 1.7878 1.7878
H7 2.1548 3.1055 1.0962 2.8406 1.7878 3.8249 1.7603 3.1941 2.6653
H8 2.1548 3.1055 1.0962 2.8406 1.7878 3.8249 1.7603 2.6653 3.1941
H9 2.1548 3.1055 2.8406 1.0962 3.8249 1.7878 3.1941 2.6653 1.7603
H10 2.1548 3.1055 2.8406 1.0962 3.8249 1.7878 2.6653 3.1941 1.7603
Maximum atom distance is 4.2899Å 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 121.667 O2 C1 C4 121.667
C3 C1 C4 116.666
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.082 C1 C3 H7 110.285
C1 C3 H8 110.285 C1 C4 H6 110.082
C1 C4 H9 110.285 C1 C4 H10 110.285
H5 C3 H7 109.660 H5 C3 H8 109.660
H6 C4 H9 109.660 H6 C4 H10 109.660
H7 C3 H8 106.810 H9 C4 H10 106.810

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