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Geometry for CHCl2CHO (dichloroacetaldehyde) 1A C1

1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3959 -0.0232 0.0000   -0.0639 0.3907 -0.0232
C2 -0.1715 1.3974 0.0000   0.0277 -0.1693 1.3974
H3 1.4846 -0.0239 0.0000   -0.2396 1.4651 -0.0239
Cl4 -0.1715 -0.8419 1.4859   1.4941 0.0705 -0.8419
Cl5 -0.1715 -0.8419 -1.4859   -1.4388 -0.4091 -0.8419
O6 0.5354 2.3702 0.0000   -0.0864 0.5284 2.3702
H7 -1.2816 1.4401 0.0000   0.2068 -1.2648 1.4401
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5297 1.0887 1.7889 1.7889 2.3975 2.2260
C2 1.5297 2.1823 2.6874 2.6874 1.2026 1.1109
H3 1.0887 2.1823 2.3706 2.3706 2.5754 3.1297
Cl4 1.7889 2.6874 2.3706 2.9719 3.6091 2.9407
Cl5 1.7889 2.6874 2.3706 2.9719 3.6091 2.9407
O6 2.3975 1.2026 2.5754 3.6091 3.6091 2.0412
H7 2.2260 1.1109 3.1297 2.9407 2.9407 2.0412
Maximum atom distance is 3.6091Å between atoms Cl4 and O6.
picture of dichloroacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O6 122.224 C2 C1 Cl4 107.898
C2 C1 Cl5 107.898 Cl4 C1 Cl5 112.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.976 C2 C1 H3 111.808
H3 C1 Cl4 108.475 H3 C1 Cl5 108.475
O6 C2 H7 123.799

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