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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

B1B95/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1467 0.0000   -0.0948 0.1119 0.0000
O2 0.4650 1.2823 0.0000   -0.4742 1.2789 0.0000
C3 -1.4177 -0.0558 0.0000   -1.0456 -0.9590 0.0000
C4 0.8948 -1.0722 0.0000   1.3758 -0.2396 0.0000
H5 -2.0631 0.8124 0.0000   -2.0993 -0.7138 0.0000
H6 -1.8601 -1.0439 0.0000   -0.7444 -1.9988 0.0000
H7 1.9356 -0.7565 0.0000   1.9659 0.6740 0.0000
H8 0.7026 -1.6917 0.8788   1.6296 -0.8365 0.8788
H9 0.7026 -1.6917 -0.8788   1.6296 -0.8365 -0.8788
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2272 1.4321 1.5120 2.1679 2.2084 2.1360 2.1553 2.1553
O2 1.2272 2.3097 2.3934 2.5714 3.2889 2.5139 3.1102 3.1102
C3 1.4321 2.3097 2.5261 1.0818 1.0826 3.4258 2.8186 2.8186
C4 1.5120 2.3934 2.5261 3.5073 2.7550 1.0876 1.0923 1.0923
H5 2.1679 2.5714 1.0818 3.5073 1.8674 4.2955 3.8331 3.8331
H6 2.2084 3.2889 1.0826 2.7550 1.8674 3.8065 2.7856 2.7856
H7 2.1360 2.5139 3.4258 1.0876 4.2955 3.8065 1.7796 1.7796
H8 2.1553 3.1102 2.8186 1.0923 3.8331 2.7856 1.7796 1.7577
H9 2.1553 3.1102 2.8186 1.0923 3.8331 2.7856 1.7796 1.7577
Maximum atom distance is 4.2955Å 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 120.390 O2 C1 C4 121.450
C3 C1 C4 118.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.502 C1 C3 H6 122.242
C1 C4 H7 109.415 C1 C4 H8 110.673
C1 C4 H9 110.673 H5 C3 H6 119.257
H7 C4 H8 109.451 H7 C4 H9 109.451
H8 C4 H9 107.140

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