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Geometry for CH3CO (Acetyl radical) 2A' CS

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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9451 -0.6649 0.0000   1.1536 0.0669 0.0000
C2 0.0000 0.5398 0.0000   -0.2845 -0.4588 0.0000
O3 1.2254 0.5531 0.0000   -1.3329 0.1758 0.0000
H4 -0.3887 -1.6120 0.0000   1.1800 1.1651 0.0000
H5 -1.5914 -0.6032 0.8835   1.6704 -0.3262 0.8835
H6 -1.5914 -0.6032 -0.8835   1.6704 -0.3262 -0.8835
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C1 1.5312 2.4889 1.0985 1.0964 1.0964
C2 1.5312 1.2254 2.1867 2.1494 2.1494
O3 2.4889 1.2254 2.7005 3.1705 3.1705
H4 1.0985 2.1867 2.7005 1.8013 1.8013
H5 1.0964 2.1494 3.1705 1.8013 1.7669
H6 1.0964 2.1494 3.1705 1.8013 1.7669
Maximum atom distance is 3.1705Å 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 128.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 111.451 C2 C1 H5 108.639
C2 C1 H6 108.639 H4 C1 H5 110.311
H4 C1 H6 110.311 H5 C1 H6 107.378

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