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Geometry for CH3CO (Acetyl radical) 2A' CS

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

B2PLYP=FULLultrafine/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.9759 -0.6536 0.0000
C2 0.0000 0.5057 0.0000
O3 1.1925 0.4558 0.0000
H4 -0.4504 -1.6129 0.0000
H5 -1.6173 -0.5732 0.8806
H6 -1.6173 -0.5732 -0.8806
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C1 1.5153 2.4357 1.0939 1.0924 1.0924
C2 1.5153 1.1936 2.1660 2.1343 2.1343
O3 2.4357 1.1936 2.6418 3.1192 3.1192
H4 1.0939 2.1660 2.6418 1.7939 1.7939
H5 1.0924 2.1343 3.1192 1.7939 1.7611
H6 1.0924 2.1343 3.1192 1.7939 1.7611
Maximum atom distance is 3.1192Å 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 127.698
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 111.199 C2 C1 H5 108.779
C2 C1 H6 108.779 H4 C1 H5 110.277
H4 C1 H6 110.277 H5 C1 H6 107.433

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