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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

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3858 -0.0190 0.0000   -0.0631 0.3806 -0.0190
C2 -0.1707 1.3952 0.0000   0.0279 -0.1684 1.3952
H3 1.4694 -0.0008 0.0000   -0.2403 1.4496 -0.0008
Cl4 -0.1707 -0.8389 1.4695   1.4776 0.0719 -0.8389
Cl5 -0.1707 -0.8389 -1.4695   -1.4218 -0.4087 -0.8389
O6 0.5395 2.3524 0.0000   -0.0882 0.5323 2.3524
H7 -1.2738 1.4484 0.0000   0.2083 -1.2567 1.4484
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5197 1.0837 1.7724 1.7724 2.3763 2.2153
C2 1.5197 2.1537 2.6740 2.6740 1.1919 1.1044
H3 1.0837 2.1537 2.3562 2.3562 2.5302 3.1024
Cl4 1.7724 2.6740 2.3562 2.9389 3.5845 2.9340
Cl5 1.7724 2.6740 2.3562 2.9389 3.5845 2.9340
O6 2.3763 1.1919 2.5302 3.5845 3.5845 2.0262
H7 2.2153 1.1044 3.1024 2.9340 2.9340 2.0262
Maximum atom distance is 3.5845Å 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 121.945 C2 C1 Cl4 108.393
C2 C1 Cl5 108.393 Cl4 C1 Cl5 112.009
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.243 C2 C1 H3 110.519
H3 C1 Cl4 108.766 H3 C1 Cl5 108.766
O6 C2 H7 123.811

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