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Geometry for CH3COCH2 (Acetonyl radical) 2A" CS

1910171554
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-UHFFFAOYSA-N

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1436 0.0000   0.1109 -0.0912 0.0000
O2 0.4538 1.2952 0.0000   1.2887 -0.4720 0.0000
C3 -1.4423 -0.0667 0.0000   -0.9674 -1.0717 0.0000
C4 0.9244 -1.0729 0.0000   -0.2417 1.3954 0.0000
H5 -2.0957 0.7945 0.0000   -0.7172 -2.1234 0.0000
H6 -1.8725 -1.0584 0.0000   -2.0067 -0.7744 0.0000
H7 1.9602 -0.7417 0.0000   0.6719 1.9852 0.0000
H8 0.7427 -1.6902 0.8817   -0.8340 1.6471 0.8817
H9 0.7427 -1.6902 -0.8817   -0.8340 1.6471 -0.8817
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2378 1.4575 1.5278 2.1944 2.2251 2.1508 2.1660 2.1660
O2 1.2378 2.3344 2.4144 2.5981 3.3092 2.5335 3.1263 3.1263
C3 1.4575 2.3344 2.5716 1.0810 1.0810 3.4688 2.8613 2.8613
C4 1.5278 2.4144 2.5716 3.5507 2.7970 1.0875 1.0915 1.0915
H5 2.1944 2.5981 1.0810 3.5507 1.8662 4.3370 3.8739 3.8739
H6 2.2251 3.3092 1.0810 2.7970 1.8662 3.8458 2.8312 2.8312
H7 2.1508 2.5335 3.4688 1.0875 4.3370 3.8458 1.7774 1.7774
H8 2.1660 3.1263 2.8613 1.0915 3.8739 2.8312 1.7774 1.7634
H9 2.1660 3.1263 2.8613 1.0915 3.8739 2.8312 1.7774 1.7634
Maximum atom distance is 4.3370Å between atoms H5 and H7.
picture of Acetonyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 C3 119.800 O2 C1 C4 121.265
C3 C1 C4 118.935
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.895 C1 C3 H6 121.751
C1 C4 H7 109.501 C1 C4 H8 110.461
C1 C4 H9 110.461 H5 C3 H6 119.354
H7 C4 H8 109.315 H7 C4 H9 109.315
H8 C4 H9 107.755

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