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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1401 0.0000   -0.0868 0.1099 0.0000
O2 0.4892 1.2589 0.0000   -0.3964 1.2912 0.0000
C3 -1.4214 -0.0124 0.0000   -1.1077 -0.8907 0.0000
C4 0.8772 -1.0890 0.0000   1.3633 -0.3109 0.0000
H5 -2.0370 0.8645 0.0000   -2.1344 -0.5841 0.0000
H6 -1.8844 -0.9797 0.0000   -0.8716 -1.9367 0.0000
H7 1.9151 -0.7929 0.0000   1.9943 0.5647 0.0000
H8 0.6790 -1.6977 0.8746   1.5851 -0.9114 0.8746
H9 0.6790 -1.6977 -0.8746   1.5851 -0.9114 -0.8746
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2211 1.4295 1.5100 2.1620 2.1920 2.1302 2.1455 2.1455
O2 1.2211 2.2949 2.3798 2.5568 3.2627 2.4987 3.0891 3.0891
C3 1.4295 2.2949 2.5382 1.0715 1.0723 3.4265 2.8313 2.8313
C4 1.5100 2.3798 2.5382 3.5084 2.7637 1.0793 1.0839 1.0839
H5 2.1620 2.5568 1.0715 3.5084 1.8505 4.2856 3.8349 3.8349
H6 2.1920 3.2627 1.0723 2.7637 1.8505 3.8040 2.8021 2.8021
H7 2.1302 2.4987 3.4265 1.0793 4.2856 3.8040 1.7639 1.7639
H8 2.1455 3.0891 2.8313 1.0839 3.8349 2.8021 1.7639 1.7493
H9 2.1455 3.0891 2.8313 1.0839 3.8349 2.8021 1.7639 1.7493
Maximum atom distance is 4.2856Å 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 119.738 O2 C1 C4 120.869
C3 C1 C4 119.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.949 C1 C3 H6 121.705
C1 C4 H7 109.597 C1 C4 H8 110.541
C1 C4 H9 110.541 H5 C3 H6 119.347
H7 C4 H8 109.262 H7 C4 H9 109.262
H8 C4 H9 107.600

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