return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CO (Acetyl radical) 2A' CS

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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9670 -0.6632 0.0000   1.1673 0.1113 0.0000
C2 0.0000 0.5001 0.0000   -0.2424 -0.4374 0.0000
O3 1.1802 0.4712 0.0000   -1.2607 0.1601 0.0000
H4 -0.4302 -1.6124 0.0000   1.1580 1.2017 0.0000
H5 -1.6048 -0.5891 0.8801   1.6892 -0.2628 0.8801
H6 -1.6048 -0.5891 -0.8801   1.6892 -0.2628 -0.8801
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6
C1 1.5127 2.4285 1.0905 1.0894 1.0894
C2 1.5127 1.1806 2.1558 2.1298 2.1298
O3 2.4285 1.1806 2.6334 3.1073 3.1073
H4 1.0905 2.1558 2.6334 1.7893 1.7893
H5 1.0894 2.1298 3.1073 1.7893 1.7602
H6 1.0894 2.1298 3.1073 1.7893 1.7602
Maximum atom distance is 3.1073Å 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 128.335
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 110.774 C2 C1 H5 108.778
C2 C1 H6 108.778 H4 C1 H5 110.331
H4 C1 H6 110.331 H5 C1 H6 107.774

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