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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2/LANL2DZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1723   0.1723 -0.0002 0.0000
O2 0.0000 0.0000 1.4450   1.4450 -0.0020 0.0000
C3 0.0000 1.3126 -0.6316   -0.6316 0.0009 1.3126
C4 0.0000 -1.3126 -0.6316   -0.6316 0.0009 -1.3126
H5 0.1827 2.1658 0.0401   0.0403 0.1826 2.1658
H6 -0.1827 -2.1658 0.0401   0.0398 -0.1827 -2.1658
H7 0.7719 1.2831 -1.4215   -1.4204 0.7738 1.2831
H8 -0.9809 1.4439 -1.1260   -1.1274 -0.9793 1.4439
H9 -0.7719 -1.2831 -1.4215   -1.4226 -0.7699 -1.2831
H10 0.9809 -1.4439 -1.1260   -1.1247 0.9824 -1.4439
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2727 1.5392 1.5392 2.1775 2.1775 2.1868 2.1755 2.1868 2.1755
O2 1.2727 2.4567 2.4567 2.5880 2.5880 3.2340 3.1076 3.2340 3.1076
C3 1.5392 2.4567 2.6253 1.1011 3.5474 1.1048 1.1063 2.8209 2.9674
C4 1.5392 2.4567 2.6253 3.5474 1.1011 2.8209 2.9674 1.1048 1.1063
H5 2.1775 2.5880 1.1011 3.5474 4.3470 1.8063 1.7985 3.8655 3.8765
H6 2.1775 2.5880 3.5474 1.1011 4.3470 3.8655 3.8765 1.8063 1.7985
H7 2.1868 3.2340 1.1048 2.8209 1.8063 3.8655 1.7847 2.9947 2.7509
H8 2.1755 3.1076 1.1063 2.9674 1.7985 3.8765 1.7847 2.7509 3.4911
H9 2.1868 3.2340 2.8209 1.1048 3.8655 1.8063 2.9947 2.7509 1.7847
H10 2.1755 3.1076 2.9674 1.1063 3.8765 1.7985 2.7509 3.4911 1.7847
Maximum atom distance is 4.3470Å 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 121.483 O2 C1 C4 121.483
C3 C1 C4 117.034
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.011 C1 C3 H7 110.521
C1 C3 H8 109.549 C1 C4 H6 110.011
C1 C4 H9 110.521 C1 C4 H10 109.549
H5 C3 H7 109.938 H5 C3 H8 109.135
H6 C4 H9 109.938 H6 C4 H10 109.135
H7 C3 H8 107.641 H9 C4 H10 107.641

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