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Geometry for CHCl2CHO (dichloroacetaldehyde)

1910171554

B3PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0926 -0.0220 0.5203   0.0917 -0.0142 0.5208
C2 -0.7076 -1.2859 0.1997   -0.6615 -1.3087 0.2090
H3 0.2261 0.0653 1.6063   0.2185 0.0873 1.6063
Cl4 1.7363 -0.2561 -0.1690   1.7450 -0.1948 -0.1619
Cl5 -0.6810 1.4543 -0.0581   -0.7327 1.4283 -0.0729
O6 -1.7873 -1.2966 -0.3220   -1.7384 -1.3628 -0.3156
H7 -0.1787 -2.2153 0.5117   -0.1005 -2.2157 0.5306
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5298 1.0976 1.7977 1.7643 2.4224 2.2100
C2 1.5298 2.1623 2.6775 2.7524 1.1991 1.1139
H3 1.0976 2.1623 2.3528 2.3500 3.1026 2.5618
Cl4 1.7977 2.6775 2.3528 2.9633 3.6772 2.8230
Cl5 1.7643 2.7524 2.3500 2.9633 2.9767 3.7474
O6 2.4224 1.1991 3.1026 3.6772 2.9767 2.0314
H7 2.2100 1.1139 2.5618 2.8230 3.7474 2.0314
Maximum atom distance is 3.7474Å between atoms Cl5 and H7.
picture of dichloroacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O6 124.717 C2 C1 Cl4 106.877
C2 C1 Cl5 113.153 Cl4 C1 Cl5 112.591
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.471 C2 C1 H3 109.673
H3 C1 Cl4 106.177 H3 C1 Cl5 108.131
O6 C2 H7 122.811

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