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

BLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6239 -1.7796 0.0000   -1.5839 1.0235 0.0000
C2 0.0000 -0.5982 0.0000   -0.5815 0.1401 0.0000
C3 -0.1921 0.6827 0.0000   0.6187 -0.3467 0.0000
O4 -0.5475 1.8476 0.0000   1.6679 -0.9652 0.0000
H5 1.7201 -1.8830 0.0000   -1.4276 2.1134 0.0000
H6 0.0692 -2.7275 0.0000   -2.6354 0.7063 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C1 1.3360 2.5939 3.8116 1.1011 1.0984
C2 1.3360 1.2951 2.5063 2.1470 2.1305
C3 2.5939 1.2951 1.2180 3.1999 3.4202
O4 3.8116 2.5063 1.2180 4.3657 4.6165
H5 1.1011 2.1470 3.1999 4.3657 1.8544
H6 1.0984 2.1305 3.4202 4.6165 1.8544
Maximum atom distance is 4.6165Å 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 160.689 C2 C3 O4 171.558
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 123.228 C2 C1 H6 121.827
H5 C1 H6 114.945

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