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Geometry for C3H2O (Propadienal) 1A' CS (bent)

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

M06-2X/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6722 -1.7195 0.0000   -1.8445 0.0799 0.0000
C2 0.0000 -0.5917 0.0000   -0.5599 -0.1914 0.0000
C3 -0.2319 0.6707 0.0000   0.7097 -0.0025 0.0000
O4 -0.5718 1.7847 0.0000   1.8737 0.0363 0.0000
H5 1.7615 -1.7493 0.0000   -2.2251 1.1010 0.0000
H6 0.1708 -2.6858 0.0000   -2.5967 -0.7071 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C1 1.3129 2.5554 3.7184 1.0897 1.0887
C2 1.3129 1.2835 2.4442 2.1079 2.1011
C3 2.5554 1.2835 1.1647 3.1353 3.3806
O4 3.7184 2.4442 1.1647 4.2348 4.5318
H5 1.0897 2.1079 3.1353 4.2348 1.8459
H6 1.0887 2.1011 3.3806 4.5318 1.8459
Maximum atom distance is 4.5318Å 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 159.612 C2 C3 O4 173.445
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 122.369 C2 C1 H6 121.780
H5 C1 H6 115.851

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