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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3PW91/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1852   0.1852 -0.0000 0.0000
O2 0.0000 0.0000 1.3932   1.3932 -0.0000 0.0000
C3 0.0000 1.2865 -0.6119   -0.6119 0.0000 1.2865
C4 0.0000 -1.2865 -0.6119   -0.6119 0.0000 -1.2865
H5 0.1223 2.1359 0.0593   0.0593 0.1223 2.1359
H6 -0.1223 -2.1359 0.0593   0.0593 -0.1223 -2.1359
H7 0.7959 1.2835 -1.3631   -1.3631 0.7959 1.2835
H8 -0.9474 1.3862 -1.1528   -1.1528 -0.9474 1.3862
H9 -0.7959 -1.2835 -1.3631   -1.3631 -0.7959 -1.2835
H10 0.9474 -1.3862 -1.1528   -1.1528 0.9474 -1.3862
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2081 1.5134 1.5134 2.1431 2.1431 2.1628 2.1469 2.1628 2.1469
O2 1.2081 2.3824 2.3824 2.5212 2.5212 3.1429 3.0498 3.1429 3.0498
C3 1.5134 2.3824 2.5730 1.0895 3.4897 1.0944 1.0955 2.7933 2.8868
C4 1.5134 2.3824 2.5730 3.4897 1.0895 2.7933 2.8868 1.0944 1.0955
H5 2.1431 2.5212 1.0895 3.4897 4.2788 1.7898 1.7820 3.8155 3.8151
H6 2.1431 2.5212 3.4897 1.0895 4.2788 3.8155 3.8151 1.7898 1.7820
H7 2.1628 3.1429 1.0944 2.7933 1.7898 3.8155 1.7589 3.0204 2.6822
H8 2.1469 3.0498 1.0955 2.8868 1.7820 3.8151 1.7589 2.6822 3.3580
H9 2.1628 3.1429 2.7933 1.0944 3.8155 1.7898 3.0204 2.6822 1.7589
H10 2.1469 3.0498 2.8868 1.0955 3.8151 1.7820 2.6822 3.3580 1.7589
Maximum atom distance is 4.2788Å 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 121.782 O2 C1 C4 121.782
C3 C1 C4 116.436
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.771 C1 C3 H7 111.049
C1 C3 H8 109.717 C1 C4 H6 109.771
C1 C4 H9 111.049 C1 C4 H10 109.717
H5 C3 H7 110.084 H5 C3 H8 109.287
H6 C4 H9 110.084 H6 C4 H10 109.287
H7 C3 H8 106.876 H9 C4 H10 106.876

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