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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

PBEPBE/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 0.1849   0.0000 0.1849 0.0000
O2 0.0000 0.0000 1.4044   0.0000 1.4044 0.0000
C3 0.0000 1.2894 -0.6149   1.2894 -0.6149 -0.0000
C4 0.0000 -1.2894 -0.6149   -1.2894 -0.6149 0.0000
H5 0.0014 2.1501 0.0616   2.1501 0.0616 0.0014
H6 -0.0014 -2.1501 0.0616   -2.1501 0.0616 -0.0014
H7 0.8813 1.3317 -1.2730   1.3317 -1.2730 0.8813
H8 -0.8826 1.3330 -1.2712   1.3330 -1.2712 -0.8826
H9 -0.8813 -1.3317 -1.2730   -1.3317 -1.2730 -0.8813
H10 0.8826 -1.3330 -1.2712   -1.3330 -1.2712 0.8826
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2195 1.5173 1.5173 2.1537 2.1537 2.1623 2.1624 2.1623 2.1624
O2 1.2195 2.3958 2.3958 2.5350 2.5350 3.1175 3.1168 3.1175 3.1168
C3 1.5173 2.3958 2.5787 1.0948 3.5054 1.1008 1.1007 2.8425 2.8436
C4 1.5173 2.3958 2.5787 3.5054 1.0948 2.8425 2.8436 1.1008 1.1007
H5 2.1537 2.5350 1.0948 3.5054 4.3003 1.7959 1.7960 3.8319 3.8321
H6 2.1537 2.5350 3.5054 1.0948 4.3003 3.8319 3.8321 1.7959 1.7960
H7 2.1623 3.1175 1.1008 2.8425 1.7959 3.8319 1.7640 3.1939 2.6647
H8 2.1624 3.1168 1.1007 2.8436 1.7960 3.8321 1.7640 2.6647 3.1974
H9 2.1623 3.1175 2.8425 1.1008 3.8319 1.7959 3.1939 2.6647 1.7640
H10 2.1624 3.1168 2.8436 1.1007 3.8321 1.7960 2.6647 3.1974 1.7640
Maximum atom distance is 4.3003Å 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 121.812 O2 C1 C4 121.812
C3 C1 C4 116.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.024 C1 C3 H7 110.356
C1 C3 H8 110.362 C1 C4 H6 110.024
C1 C4 H9 110.356 C1 C4 H10 110.362
H5 C3 H7 109.763 H5 C3 H8 109.773
H6 C4 H9 109.763 H6 C4 H10 109.773
H7 C3 H8 106.502 H9 C4 H10 106.502

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