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Geometry for CH3CO (Acetyl radical) 2A' CS

1910171554
InChI=1S/C2H3O/c1-2-3/h1H3 INChIKey=TUCNEACPLKLKNU-UHFFFAOYSA-N

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9618 -0.6615 0.0000   1.1586 0.1425 0.0000
C2 0.0000 0.4936 0.0000   -0.2280 -0.4378 0.0000
O3 1.1766 0.4729 0.0000   -1.2620 0.1239 0.0000
H4 -0.4330 -1.6183 0.0000   1.1315 1.2354 0.0000
H5 -1.6044 -0.5789 0.8781   1.6904 -0.2275 0.8781
H6 -1.6044 -0.5789 -0.8781   1.6904 -0.2275 -0.8781
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C1 1.5031 2.4206 1.0932 1.0912 1.0912
C2 1.5031 1.1767 2.1558 2.1202 2.1202
O3 2.4206 1.1767 2.6389 3.1002 3.1002
H4 1.0932 2.1558 2.6389 1.7954 1.7954
H5 1.0912 2.1202 3.1002 1.7954 1.7562
H6 1.0912 2.1202 3.1002 1.7954 1.7562
Maximum atom distance is 3.1002Å between atoms O3 and H5.
picture of Acetyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 128.780
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 111.287 C2 C1 H5 108.583
C2 C1 H6 108.583 H4 C1 H5 110.550
H4 C1 H6 110.550 H5 C1 H6 107.162

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