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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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1494 0.0000   0.0969 -0.1137 0.0000
O2 0.4528 1.2921 0.0000   0.4936 -1.2771 0.0000
C3 -1.4226 -0.0733 0.0000   1.0351 0.9786 0.0000
C4 0.9092 -1.0652 0.0000   -1.3829 0.2209 0.0000
H5 -2.0826 0.7872 0.0000   2.0956 0.7518 0.0000
H6 -1.8525 -1.0698 0.0000   0.7159 2.0159 0.0000
H7 1.9508 -0.7421 0.0000   -1.9661 -0.7006 0.0000
H8 0.7212 -1.6889 0.8808   -1.6444 0.8175 0.8808
H9 0.7212 -1.6889 -0.8808   -1.6444 0.8175 -0.8808
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2291 1.4399 1.5172 2.1780 2.2177 2.1449 2.1623 2.1623
O2 1.2291 2.3198 2.4011 2.5851 3.3005 2.5264 3.1200 3.1200
C3 1.4399 2.3198 2.5339 1.0845 1.0853 3.4391 2.8252 2.8252
C4 1.5172 2.4011 2.5339 3.5188 2.7616 1.0906 1.0955 1.0955
H5 2.1780 2.5851 1.0845 3.5188 1.8712 4.3136 3.8429 3.8429
H6 2.2177 3.3005 1.0853 2.7616 1.8712 3.8174 2.7898 2.7898
H7 2.1449 2.5264 3.4391 1.0906 4.3136 3.8174 1.7844 1.7844
H8 2.1623 3.1200 2.8252 1.0955 3.8429 2.7898 1.7844 1.7617
H9 2.1623 3.1200 2.8252 1.0955 3.8429 2.7898 1.7844 1.7617
Maximum atom distance is 4.3136Å 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 120.513 O2 C1 C4 121.569
C3 C1 C4 117.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.590 C1 C3 H6 122.234
C1 C4 H7 109.588 C1 C4 H8 110.669
C1 C4 H9 110.669 H5 C3 H6 119.176
H7 C4 H8 109.419 H7 C4 H9 109.419
H8 C4 H9 107.032

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