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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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3962 -0.0197 0.0000   -0.0650 0.3908 -0.0197
C2 -0.1727 1.4019 0.0000   0.0283 -0.1703 1.4019
H3 1.5007 -0.0130 0.0000   -0.2463 1.4803 -0.0130
Cl4 -0.1727 -0.8463 1.4941   1.5022 0.0748 -0.8463
Cl5 -0.1727 -0.8463 -1.4941   -1.4455 -0.4155 -0.8463
O6 0.5410 2.3822 0.0000   -0.0888 0.5337 2.3822
H7 -1.2990 1.4362 0.0000   0.2132 -1.2814 1.4362
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5312 1.1045 1.7998 1.7998 2.4062 2.2346
C2 1.5312 2.1914 2.6994 2.6994 1.2126 1.1269
H3 1.1045 2.1914 2.3931 2.3931 2.5803 3.1526
Cl4 1.7998 2.6994 2.3931 2.9882 3.6283 2.9515
Cl5 1.7998 2.6994 2.3931 2.9882 3.6283 2.9515
O6 2.4062 1.2126 2.5803 3.6283 3.6283 2.0690
H7 2.2346 1.1269 3.1526 2.9515 2.9515 2.0690
Maximum atom distance is 3.6283Å 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 122.131 C2 C1 Cl4 107.997
C2 C1 Cl5 107.997 Cl4 C1 Cl5 112.227
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.556 C2 C1 H3 111.466
H3 C1 Cl4 108.593 H3 C1 Cl5 108.593
O6 C2 H7 124.313

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