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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

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3441 0.2145 0.0000   -0.0557 0.3396 0.2145
C2 -0.9390 1.0509 0.0000   0.1519 -0.9266 1.0509
H3 1.2279 0.8495 0.0000   -0.1986 1.2117 0.8495
Cl4 0.3441 -0.7954 1.4841   1.4089 0.5796 -0.7954
Cl5 0.3441 -0.7954 -1.4841   -1.5202 0.0995 -0.7954
O6 -0.9395 2.2728 0.0000   0.1520 -0.9271 2.2728
H7 -1.8429 0.4204 0.0000   0.2981 -1.8187 0.4204
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5316 1.0883 1.7951 1.7951 2.4258 2.1967
C2 1.5316 2.1762 2.6940 2.6940 1.2219 1.1021
H3 1.0883 2.1762 2.3852 2.3852 2.5930 3.1007
Cl4 1.7951 2.6940 2.3852 2.9682 3.6420 2.9093
Cl5 1.7951 2.6940 2.3852 2.9682 3.6420 2.9093
O6 2.4258 1.2219 2.5930 3.6420 3.6420 2.0610
H7 2.1967 1.1021 3.1007 2.9093 2.9093 2.0610
Maximum atom distance is 3.6420Å 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 123.126 C2 C1 Cl4 107.892
C2 C1 Cl5 107.892 Cl4 C1 Cl5 111.531
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.004 C2 C1 H3 111.202
H3 C1 Cl4 109.164 H3 C1 Cl5 109.164
O6 C2 H7 124.869

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