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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/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1841   0.1841 -0.0002 0.0000
O2 0.0000 0.0000 1.3949   1.3949 -0.0013 0.0000
C3 0.0000 1.2839 -0.6112   -0.6112 0.0006 1.2839
C4 0.0000 -1.2839 -0.6112   -0.6112 0.0006 -1.2839
H5 0.0008 2.1437 0.0698   0.0698 0.0008 2.1437
H6 -0.0008 -2.1437 0.0698   0.0698 -0.0009 -2.1437
H7 0.8838 1.3279 -1.2680   -1.2672 0.8849 1.3279
H8 -0.8846 1.3286 -1.2668   -1.2676 -0.8834 1.3286
H9 -0.8838 -1.3279 -1.2680   -1.2688 -0.8826 -1.3279
H10 0.8846 -1.3286 -1.2668   -1.2660 0.8858 -1.3286
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2108 1.5103 1.5103 2.1467 2.1467 2.1571 2.1571 2.1571 2.1571
O2 1.2108 2.3818 2.3818 2.5202 2.5202 3.1041 3.1037 3.1041 3.1037
C3 1.5103 2.3818 2.5679 1.0967 3.4946 1.1020 1.1020 2.8345 2.8351
C4 1.5103 2.3818 2.5679 3.4946 1.0967 2.8345 2.8351 1.1020 1.1020
H5 2.1467 2.5202 1.0967 3.4946 4.2874 1.7985 1.7985 3.8241 3.8242
H6 2.1467 2.5202 3.4946 1.0967 4.2874 3.8241 3.8242 1.7985 1.7985
H7 2.1571 3.1041 1.1020 2.8345 1.7985 3.8241 1.7683 3.1902 2.6565
H8 2.1571 3.1037 1.1020 2.8351 1.7985 3.8242 1.7683 2.6565 3.1923
H9 2.1571 3.1041 2.8345 1.1020 3.8241 1.7985 3.1902 2.6565 1.7683
H10 2.1571 3.1037 2.8351 1.1020 3.8242 1.7985 2.6565 3.1923 1.7683
Maximum atom distance is 4.2874Å 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 121.774 O2 C1 C4 121.774
C3 C1 C4 116.452
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.847 C1 C3 H7 110.353
C1 C3 H8 110.353 C1 C4 H6 109.847
C1 C4 H9 110.353 C1 C4 H10 110.353
H5 C3 H7 109.765 H5 C3 H8 109.768
H6 C4 H9 109.765 H6 C4 H10 109.768
H7 C3 H8 106.706 H9 C4 H10 106.706

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