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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

HF/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1887   0.1887 0.0000 0.0000
O2 0.0000 0.0000 1.3748   1.3748 0.0000 0.0000
C3 0.0000 1.2852 -0.6056   -0.6056 1.1630 0.5471
C4 0.0000 -1.2852 -0.6056   -0.6056 -1.1630 -0.5471
H5 -0.0024 2.1320 0.0630   0.0630 1.9302 0.9054
H6 0.0024 -2.1320 0.0630   0.0630 -1.9302 -0.9054
H7 0.8746 1.3264 -1.2454   -1.2454 0.8279 1.3560
H8 -0.8718 1.3244 -1.2494   -1.2494 1.5695 -0.2251
H9 -0.8746 -1.3264 -1.2454   -1.2454 -0.8279 -1.3560
H10 0.8718 -1.3244 -1.2494   -1.2494 -1.5695 0.2251
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1861 1.5109 1.5109 2.1357 2.1357 2.1403 2.1406 2.1403 2.1406
O2 1.1861 2.3609 2.3609 2.5033 2.5033 3.0643 3.0660 3.0643 3.0660
C3 1.5109 2.3609 2.5705 1.0789 3.4821 1.0845 1.0845 2.8275 2.8257
C4 1.5109 2.3609 2.5705 3.4821 1.0789 2.8275 2.8257 1.0845 1.0845
H5 2.1357 2.5033 1.0789 3.4821 4.2641 1.7693 1.7694 3.7991 3.7991
H6 2.1357 2.5033 3.4821 1.0789 4.2641 3.7991 3.7991 1.7693 1.7694
H7 2.1403 3.0643 1.0845 2.8275 1.7693 3.7991 1.7464 3.1776 2.6507
H8 2.1406 3.0660 1.0845 2.8257 1.7694 3.7991 1.7464 2.6507 3.1711
H9 2.1403 3.0643 2.8275 1.0845 3.7991 1.7693 3.1776 2.6507 1.7464
H10 2.1406 3.0660 2.8257 1.0845 3.7991 1.7694 2.6507 3.1711 1.7464
Maximum atom distance is 4.2641Å 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 121.717 O2 C1 C4 121.717
C3 C1 C4 116.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.989 C1 C3 H7 110.026
C1 C3 H8 110.049 C1 C4 H6 109.989
C1 C4 H9 110.026 C1 C4 H10 110.049
H5 C3 H7 109.733 H5 C3 H8 109.744
H6 C4 H9 109.733 H6 C4 H10 109.744
H7 C3 H8 107.258 H9 C4 H10 107.258

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