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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

CCSD(T)=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1445 0.0000   0.0812 -0.1195 0.0000
O2 0.4574 1.2990 0.0000   0.3522 -1.3313 0.0000
C3 -1.4319 -0.0736 0.0000   1.1427 0.8660 0.0000
C4 0.9129 -1.0694 0.0000   -1.3562 0.3710 0.0000
H5 -2.0934 0.7885 0.0000   2.1744 0.5252 0.0000
H6 -1.8640 -1.0721 0.0000   0.9384 1.9347 0.0000
H7 1.9535 -0.7331 0.0000   -2.0276 -0.4922 0.0000
H8 0.7294 -1.6919 0.8866   -1.5546 0.9889 0.8866
H9 0.7294 -1.6919 -0.8866   -1.5546 0.9889 -0.8866
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2418 1.4484 1.5188 2.1902 2.2259 2.1415 2.1657 2.1657
O2 1.2418 2.3352 2.4118 2.6013 3.3182 2.5235 3.1314 3.1314
C3 1.4484 2.3352 2.5475 1.0866 1.0880 3.4490 2.8419 2.8419
C4 1.5188 2.4118 2.5475 3.5340 2.7768 1.0936 1.0987 1.0987
H5 2.1902 2.6013 1.0866 3.5340 1.8747 4.3234 3.8609 3.8609
H6 2.2259 3.3182 1.0880 2.7768 1.8747 3.8324 2.8100 2.8100
H7 2.1415 2.5235 3.4490 1.0936 4.3234 3.8324 1.7898 1.7898
H8 2.1657 3.1314 2.8419 1.0987 3.8609 2.8100 1.7898 1.7732
H9 2.1657 3.1314 2.8419 1.0987 3.8609 2.8100 1.7898 1.7732
Maximum atom distance is 4.3234Å 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 120.271 O2 C1 C4 121.444
C3 C1 C4 118.286
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.841 C1 C3 H6 122.057
C1 C4 H7 109.036 C1 C4 H8 110.638
C1 C4 H9 110.638 H5 C3 H6 119.102
H7 C4 H8 109.457 H7 C4 H9 109.457
H8 C4 H9 107.592

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