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 CH2CO (Ketene) 1A1 C2V

1910171554
InChI=1S/C2H2O/c1-2-3/h1H2 INChIKey=CCGKOQOJPYTBIH-UHFFFAOYSA-N

BLYP/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2308   -1.2308 0.0000 0.0000
C2 0.0000 0.0000 0.0933   0.0933 0.0000 0.0000
O3 0.0000 0.0000 1.2994   1.2994 0.0000 0.0000
H4 0.0000 0.9383 -1.7853   -1.7853 0.9383 0.0000
H5 0.0000 -0.9383 -1.7853   -1.7853 -0.9383 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.3242 2.5303 1.0898 1.0898
C2 1.3242 1.2061 2.0999 2.0999
O3 2.5303 1.2061 3.2242 3.2242
H4 1.0898 2.0999 3.2242 1.8765
H5 1.0898 2.0999 3.2242 1.8765
Maximum atom distance is 3.2242Å between atoms O3 and H4.
picture of Ketene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 120.581 C2 C1 H5 120.581
H4 C1 H5 118.839

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