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Geometry for CH3CO (Acetyl radical) 2A' CS

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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9782 -0.6527 0.0000   1.1729 0.0848 0.0000
C2 0.0000 0.5046 0.0000   -0.2491 -0.4388 0.0000
O3 1.1992 0.4563 0.0000   -1.2682 0.1951 0.0000
H4 -0.4632 -1.6309 0.0000   1.2079 1.1896 0.0000
H5 -1.6306 -0.5654 0.8853   1.6972 -0.3132 0.8853
H6 -1.6306 -0.5654 -0.8853   1.6972 -0.3132 -0.8853
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C1 1.5153 2.4436 1.1054 1.1032 1.1032
C2 1.5153 1.2002 2.1851 2.1419 2.1419
O3 2.4436 1.2002 2.6683 3.1362 3.1362
H4 1.1054 2.1851 2.6683 1.8116 1.8116
H5 1.1032 2.1419 3.1362 1.8116 1.7707
H6 1.1032 2.1419 3.1362 1.8116 1.7707
Maximum atom distance is 3.1362Å 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 127.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 112.027 C2 C1 H5 108.743
C2 C1 H6 108.743 H4 C1 H5 110.214
H4 C1 H6 110.214 H5 C1 H6 106.738

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