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 C3H2O (Propadienal) 1A' CS (bent)

1910171554
InChI=1S/C3H2O/c1-2-3-4/h1H2 INChIKey=TURAMGVWNUTQKH-UHFFFAOYSA-N

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8951 -1.6031 0.0000   -0.9491 1.5717 0.0000
C2 0.0000 -0.6277 0.0000   -0.5452 0.3110 0.0000
C3 -0.3024 0.6322 0.0000   0.3993 -0.5759 0.0000
O4 -0.7645 1.7068 0.0000   1.1039 -1.5097 0.0000
H5 1.9669 -1.4161 0.0000   -0.2556 2.4101 0.0000
H6 0.5928 -2.6468 0.0000   -2.0055 1.8262 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C1 1.3239 2.5358 3.7027 1.0880 1.0866
C2 1.3239 1.2956 2.4565 2.1190 2.1044
C3 2.5358 1.2956 1.1698 3.0569 3.3990
O4 3.7027 2.4565 1.1698 4.1488 4.5603
H5 1.0880 2.1190 3.0569 4.1488 1.8447
H6 1.0866 2.1044 3.3990 4.5603 1.8447
Maximum atom distance is 4.5603Å between atoms O4 and H6.
picture of Propadienal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 150.957 C2 C3 O4 170.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 122.641 C2 C1 H6 121.306
H5 C1 H6 116.053

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