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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B1B95/TZVP


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 -0.0001 0.0000
O2 0.0000 0.0000 1.3894   1.3894 -0.0011 0.0000
C3 0.0000 1.2800 -0.6098   -0.6098 0.0005 1.2800
C4 0.0000 -1.2800 -0.6098   -0.6098 0.0005 -1.2800
H5 0.1551 2.1280 0.0497   0.0498 0.1551 2.1280
H6 -0.1551 -2.1280 0.0497   0.0496 -0.1552 -2.1280
H7 0.7687 1.2590 -1.3822   -1.3817 0.7697 1.2590
H8 -0.9589 1.3914 -1.1188   -1.1195 -0.9580 1.3914
H9 -0.7687 -1.2590 -1.3822   -1.3828 -0.7676 -1.2590
H10 0.9589 -1.3914 -1.1188   -1.1181 0.9597 -1.3914
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2052 1.5062 1.5062 2.1379 2.1379 2.1516 2.1338 2.1516 2.1338
O2 1.2052 2.3738 2.3738 2.5193 2.5193 3.1397 3.0243 3.1397 3.0243
C3 1.5062 2.3738 2.5599 1.0854 3.4746 1.0900 1.0913 2.7630 2.8836
C4 1.5062 2.3738 2.5599 3.4746 1.0854 2.7630 2.8836 1.0900 1.0913
H5 2.1379 2.5193 1.0854 3.4746 4.2672 1.7838 1.7745 3.7915 3.7944
H6 2.1379 2.5193 3.4746 1.0854 4.2672 3.7915 3.7944 1.7838 1.7745
H7 2.1516 3.1397 1.0900 2.7630 1.7838 3.7915 1.7526 2.9502 2.6703
H8 2.1338 3.0243 1.0913 2.8836 1.7745 3.7944 1.7526 2.6703 3.3797
H9 2.1516 3.1397 2.7630 1.0900 3.7915 1.7838 2.9502 2.6703 1.7526
H10 2.1338 3.0243 2.8836 1.0913 3.7944 1.7745 2.6703 3.3797 1.7526
Maximum atom distance is 4.2672Å 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 121.809 O2 C1 C4 121.809
C3 C1 C4 116.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.102 C1 C3 H7 110.929
C1 C3 H8 109.431 C1 C4 H6 110.102
C1 C4 H9 110.929 C1 C4 H10 109.431
H5 C3 H7 110.172 H5 C3 H8 109.219
H6 C4 H9 110.172 H6 C4 H10 109.219
H7 C3 H8 106.919 H9 C4 H10 106.919

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