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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3LYP/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1711   0.1711 0.0000 0.0000
O2 0.0000 0.0000 1.4283   1.4283 0.0001 0.0000
C3 0.0000 1.3097 -0.6235   -0.6235 -0.0000 1.3097
C4 0.0000 -1.3097 -0.6235   -0.6235 -0.0000 -1.3097
H5 0.0004 2.1597 0.0636   0.0636 0.0004 2.1597
H6 -0.0004 -2.1597 0.0636   0.0636 -0.0004 -2.1597
H7 0.8838 1.3637 -1.2748   -1.2749 0.8838 1.3637
H8 -0.8844 1.3641 -1.2741   -1.2741 -0.8844 1.3641
H9 -0.8838 -1.3637 -1.2748   -1.2748 -0.8839 -1.3637
H10 0.8844 -1.3641 -1.2741   -1.2741 0.8843 -1.3641
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2572 1.5319 1.5319 2.1624 2.1624 2.1752 2.1751 2.1752 2.1751
O2 1.2572 2.4342 2.4342 2.5548 2.5548 3.1540 3.1537 3.1540 3.1537
C3 1.5319 2.4342 2.6193 1.0930 3.5367 1.0992 1.0992 2.8900 2.8904
C4 1.5319 2.4342 2.6193 3.5367 1.0930 2.8900 2.8904 1.0992 1.0992
H5 2.1624 2.5548 1.0930 3.5367 4.3194 1.7903 1.7903 3.8713 3.8714
H6 2.1624 2.5548 3.5367 1.0930 4.3194 3.8713 3.8714 1.7903 1.7903
H7 2.1752 3.1540 1.0992 2.8900 1.7903 3.8713 1.7682 3.2501 2.7277
H8 2.1751 3.1537 1.0992 2.8904 1.7903 3.8714 1.7682 2.7277 3.2513
H9 2.1752 3.1540 2.8900 1.0992 3.8713 1.7903 3.2501 2.7277 1.7682
H10 2.1751 3.1537 2.8904 1.0992 3.8714 1.7903 2.7277 3.2513 1.7682
Maximum atom distance is 4.3194Å 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 121.246 O2 C1 C4 121.246
C3 C1 C4 117.508
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.805 C1 C3 H7 110.448
C1 C3 H8 110.445 C1 C4 H6 109.805
C1 C4 H9 110.448 C1 C4 H10 110.445
H5 C3 H7 109.508 H5 C3 H8 109.505
H6 C4 H9 109.508 H6 C4 H10 109.505
H7 C3 H8 107.084 H9 C4 H10 107.084

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