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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3LYPultrafine/cc-pVTZ


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 1.3942   0.0000 1.3942 0.0000
C3 0.0000 1.2881 -0.6117   1.2881 -0.6117 -0.0001
C4 0.0000 -1.2881 -0.6117   -1.2881 -0.6117 0.0001
H5 -0.0002 2.1410 0.0616   2.1410 0.0616 -0.0003
H6 0.0002 -2.1410 0.0616   -2.1410 0.0616 0.0003
H7 0.8774 1.3316 -1.2610   1.3316 -1.2610 0.8774
H8 -0.8763 1.3316 -1.2623   1.3316 -1.2623 -0.8764
H9 -0.8774 -1.3316 -1.2610   -1.3316 -1.2610 -0.8774
H10 0.8763 -1.3316 -1.2623   -1.3316 -1.2623 0.8764
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2091 1.5146 1.5146 2.1445 2.1445 2.1527 2.1531 2.1527 2.1531
O2 1.2091 2.3838 2.3838 2.5218 2.5218 3.0972 3.0980 3.0972 3.0980
C3 1.5146 2.3838 2.5761 1.0866 3.4945 1.0924 1.0923 2.8380 2.8379
C4 1.5146 2.3838 2.5761 3.4945 1.0866 2.8380 2.8379 1.0924 1.0923
H5 2.1445 2.5218 1.0866 3.4945 4.2819 1.7817 1.7820 3.8181 3.8183
H6 2.1445 2.5218 3.4945 1.0866 4.2819 3.8181 3.8183 1.7817 1.7820
H7 2.1527 3.0972 1.0924 2.8380 1.7817 3.8181 1.7538 3.1894 2.6632
H8 2.1531 3.0980 1.0923 2.8379 1.7820 3.8183 1.7538 2.6632 3.1882
H9 2.1527 3.0972 2.8380 1.0924 3.8181 1.7817 3.1894 2.6632 1.7538
H10 2.1531 3.0980 2.8379 1.0923 3.8183 1.7820 2.6632 3.1882 1.7538
Maximum atom distance is 4.2819Å 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 121.739 O2 C1 C4 121.739
C3 C1 C4 116.521
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.971 C1 C3 H7 110.277
C1 C3 H8 110.317 C1 C4 H6 109.971
C1 C4 H9 110.277 C1 C4 H10 110.317
H5 C3 H7 109.700 H5 C3 H8 109.733
H6 C4 H9 109.700 H6 C4 H10 109.733
H7 C3 H8 106.789 H9 C4 H10 106.789

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