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

B1B95/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2094   -1.2094 0.0000 0.0000
C2 0.0000 0.0000 0.1013   0.1013 0.0000 0.0000
O3 0.0000 0.0000 1.2672   1.2672 0.0000 0.0000
H4 0.0000 0.9384 -1.7444   -1.7444 0.9384 0.0000
H5 0.0000 -0.9384 -1.7444   -1.7444 -0.9384 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.3106 2.4766 1.0802 1.0802
C2 1.3106 1.1659 2.0705 2.0705
O3 2.4766 1.1659 3.1544 3.1544
H4 1.0802 2.0705 3.1544 1.8769
H5 1.0802 2.0705 3.1544 1.8769
Maximum atom distance is 3.1544Å 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 119.687 C2 C1 H5 119.687
H4 C1 H5 120.627

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