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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

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1428 0.0000   0.0952 -0.1064 0.0000
O2 0.4866 1.2854 0.0000   0.4947 -1.2823 0.0000
C3 -1.4300 -0.0346 0.0000   1.0424 0.9795 0.0000
C4 0.8876 -1.0914 0.0000   -1.3893 0.2212 0.0000
H5 -2.0651 0.8447 0.0000   2.1021 0.7479 0.0000
H6 -1.8873 -1.0196 0.0000   0.7262 2.0185 0.0000
H7 1.9355 -0.7878 0.0000   -1.9675 -0.7039 0.0000
H8 0.6891 -1.7105 0.8826   -1.6543 0.8149 0.8826
H9 0.6891 -1.7105 -0.8826   -1.6543 0.8149 -0.8826
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2419 1.4410 1.5203 2.1811 2.2166 2.1476 2.1653 2.1653
O2 1.2419 2.3272 2.4104 2.5895 3.3089 2.5292 3.1297 3.1297
C3 1.4410 2.3272 2.5472 1.0847 1.0860 3.4487 2.8423 2.8423
C4 1.5203 2.4104 2.5472 3.5309 2.7759 1.0910 1.0962 1.0962
H5 2.1811 2.5895 1.0847 3.5309 1.8728 4.3208 3.8593 3.8593
H6 2.2166 3.3089 1.0860 2.7759 1.8728 3.8298 2.8097 2.8097
H7 2.1476 2.5292 3.4487 1.0910 4.3208 3.8298 1.7843 1.7843
H8 2.1653 3.1297 2.8423 1.0962 3.8593 2.8097 1.7843 1.7652
H9 2.1653 3.1297 2.8423 1.0962 3.8593 2.8097 1.7843 1.7652
Maximum atom distance is 4.3208Å 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 120.142 O2 C1 C4 121.207
C3 C1 C4 118.651
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.765 C1 C3 H6 121.975
C1 C4 H7 109.561 C1 C4 H8 110.657
C1 C4 H9 110.657 H5 C3 H6 119.260
H7 C4 H8 109.337 H7 C4 H9 109.337
H8 C4 H9 107.250

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