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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

PBE1PBE/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 0.1850   0.0000 0.1850 0.0000
O2 0.0000 0.0000 1.3968   0.0000 1.3968 0.0000
C3 0.0000 1.2851 -0.6127   1.2851 -0.6127 0.0000
C4 0.0000 -1.2851 -0.6127   -1.2851 -0.6127 0.0000
H5 0.0005 2.1414 0.0641   2.1414 0.0641 0.0005
H6 -0.0005 -2.1414 0.0641   -2.1414 0.0641 -0.0005
H7 0.8801 1.3316 -1.2655   1.3316 -1.2655 0.8801
H8 -0.8806 1.3320 -1.2647   1.3320 -1.2647 -0.8806
H9 -0.8801 -1.3316 -1.2655   -1.3316 -1.2655 -0.8801
H10 0.8806 -1.3320 -1.2647   -1.3320 -1.2647 0.8806
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2118 1.5126 1.5126 2.1448 2.1448 2.1567 2.1567 2.1567 2.1567
O2 1.2118 2.3853 2.3853 2.5223 2.5223 3.1041 3.1038 3.1041 3.1038
C3 1.5126 2.3853 2.5703 1.0914 3.4928 1.0967 1.0967 2.8369 2.8373
C4 1.5126 2.3853 2.5703 3.4928 1.0914 2.8369 2.8373 1.0967 1.0967
H5 2.1448 2.5223 1.0914 3.4928 4.2828 1.7881 1.7881 3.8217 3.8217
H6 2.1448 2.5223 3.4928 1.0914 4.2828 3.8217 3.8217 1.7881 1.7881
H7 2.1567 3.1041 1.0967 2.8369 1.7881 3.8217 1.7607 3.1923 2.6637
H8 2.1567 3.1038 1.0967 2.8373 1.7881 3.8217 1.7607 2.6637 3.1936
H9 2.1567 3.1041 2.8369 1.0967 3.8217 1.7881 3.1923 2.6637 1.7607
H10 2.1567 3.1038 2.8373 1.0967 3.8217 1.7881 2.6637 3.1936 1.7607
Maximum atom distance is 4.2828Å 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 121.826 O2 C1 C4 121.826
C3 C1 C4 116.348
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.853 C1 C3 H7 110.480
C1 C3 H8 110.479 C1 C4 H6 109.853
C1 C4 H9 110.480 C1 C4 H10 110.479
H5 C3 H7 109.601 H5 C3 H8 109.601
H6 C4 H9 109.601 H6 C4 H10 109.601
H7 C3 H8 106.775 H9 C4 H10 106.775

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