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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1395 0.0000   -0.0901 0.1065 0.0000
O2 0.5021 1.2603 0.0000   -0.4305 1.2865 0.0000
C3 -1.4252 -0.0015 0.0000   -1.0872 -0.9215 0.0000
C4 0.8692 -1.0998 0.0000   1.3738 -0.2784 0.0000
H5 -2.0340 0.8824 0.0000   -2.1228 -0.6398 0.0000
H6 -1.9000 -0.9650 0.0000   -0.8275 -1.9638 0.0000
H7 1.9109 -0.8092 0.0000   1.9816 0.6162 0.0000
H8 0.6711 -1.7100 0.8760   1.6166 -0.8723 0.8760
H9 0.6711 -1.7100 -0.8760   1.6166 -0.8723 -0.8760
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2281 1.4322 1.5137 2.1654 2.1978 2.1335 2.1537 2.1537
O2 1.2281 2.3036 2.3884 2.5641 3.2745 2.5035 3.1014 3.1014
C3 1.4322 2.3036 2.5437 1.0733 1.0742 3.4325 2.8426 2.8426
C4 1.5137 2.3884 2.5437 3.5153 2.7725 1.0815 1.0858 1.0858
H5 2.1654 2.5641 1.0733 3.5153 1.8523 4.2923 3.8477 3.8477
H6 2.1978 3.2745 1.0742 2.7725 1.8523 3.8142 2.8165 2.8165
H7 2.1335 2.5035 3.4325 1.0815 4.2923 3.8142 1.7652 1.7652
H8 2.1537 3.1014 2.8426 1.0858 3.8477 2.8165 1.7652 1.7520
H9 2.1537 3.1014 2.8426 1.0858 3.8477 2.8165 1.7652 1.7520
Maximum atom distance is 4.2923Å 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 119.786 O2 C1 C4 120.822
C3 C1 C4 119.392
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.905 C1 C3 H6 121.887
C1 C4 H7 109.462 C1 C4 H8 110.815
C1 C4 H9 110.815 H5 C3 H6 119.208
H7 C4 H8 109.070 H7 C4 H9 109.070
H8 C4 H9 107.560

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