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

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

QCISD(T)=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1906 -1.8049 0.0000   -1.8015 0.2201 0.0000
C2 -0.3842 -0.5884 0.0000   -0.5947 -0.3745 0.0000
C3 0.0000 0.6822 0.0000   0.6821 -0.0112 0.0000
O4 0.0392 1.8654 0.0000   1.8658 0.0087 0.0000
H5 1.2665 -1.9554 0.0000   -1.9344 1.2983 0.0000
H6 -0.4188 -2.7012 0.0000   -2.7077 -0.3746 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C1 1.3454 2.4943 3.6734 1.0863 1.0839
C2 1.3454 1.3274 2.4901 2.1432 2.1130
C3 2.4943 1.3274 1.1839 2.9259 3.4092
O4 3.6734 2.4901 1.1839 4.0131 4.5896
H5 1.0863 2.1432 2.9259 4.0131 1.8430
H6 1.0839 2.1130 3.4092 4.5896 1.8430
Maximum atom distance is 4.5896Å 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 137.884 C2 C3 O4 165.075
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 123.258 C2 C1 H6 120.494
H5 C1 H6 116.248

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