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Geometry for CH3CO (Acetyl radical) 2A' CS

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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0087 -0.6592 0.0000   1.2022 0.0820 0.0000
C2 0.0000 0.5421 0.0000   -0.2650 -0.4729 0.0000
O3 1.2313 0.4377 0.0000   -1.2881 0.2200 0.0000
H4 -0.4946 -1.6358 0.0000   1.2310 1.1853 0.0000
H5 -1.6518 -0.5815 0.8920   1.7253 -0.3000 0.8920
H6 -1.6518 -0.5815 -0.8920   1.7253 -0.3000 -0.8920
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C1 1.5686 2.4941 1.1037 1.1024 1.1024
C2 1.5686 1.2357 2.2333 2.1878 2.1878
O3 2.4941 1.2357 2.6977 3.1854 3.1854
H4 1.1037 2.2333 2.6977 1.8017 1.8017
H5 1.1024 2.1878 3.1854 1.8017 1.7840
H6 1.1024 2.1878 3.1854 1.8017 1.7840
Maximum atom distance is 3.1854Å 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 125.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 112.215 C2 C1 H5 108.737
C2 C1 H6 108.737 H4 C1 H5 109.516
H4 C1 H6 109.516 H5 C1 H6 108.025

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