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 HCCO (ketenyl radical) 2A" CS

1910171554
InChI=1S/C2HO/c1-2-3/h1H INChIKey=QEJQAPYSVNHDJF-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0611 0.0000   -0.0223 0.0569 0.0000
C2 1.1515 -0.5769 0.0000   1.2825 -0.1177 0.0000
O3 -1.1357 0.4122 0.0000   -1.2078 -0.0299 0.0000
H4 2.1768 -0.2028 0.0000   2.1011 0.6042 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4
C1 1.3164 1.1887 2.1928
C2 1.3164 2.4919 1.0914
O3 1.1887 2.4919 3.3691
H4 2.1928 1.0914 3.3691
Maximum atom distance is 3.3691Å between atoms O3 and H4.
picture of ketenyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 O3 168.189
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 130.968

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