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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3779 -0.0183 0.0000   -0.0616 0.3728 -0.0183
C2 -0.1712 1.3969 0.0000   0.0279 -0.1689 1.3969
H3 1.4587 0.0083 0.0000   -0.2377 1.4392 0.0083
Cl4 -0.1712 -0.8402 1.4652   1.4735 0.0699 -0.8402
Cl5 -0.1712 -0.8402 -1.4652   -1.4177 -0.4077 -0.8402
O6 0.5485 2.3523 0.0000   -0.0894 0.5412 2.3523
H7 -1.2659 1.4677 0.0000   0.2063 -1.2489 1.4677
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5180 1.0812 1.7674 1.7674 2.3767 2.2159
C2 1.5180 2.1413 2.6742 2.6742 1.1961 1.0969
H3 1.0812 2.1413 2.3502 2.3502 2.5146 3.0909
Cl4 1.7674 2.6742 2.3502 2.9303 3.5856 2.9447
Cl5 1.7674 2.6742 2.3502 2.9303 3.5856 2.9447
O6 2.3767 1.1961 2.5146 3.5856 3.5856 2.0185
H7 2.2159 1.0969 3.0909 2.9447 2.9447 2.0185
Maximum atom distance is 3.5856Å 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 121.804 C2 C1 Cl4 108.735
C2 C1 Cl5 108.735 Cl4 C1 Cl5 111.991
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.905 C2 C1 H3 109.798
H3 C1 Cl4 108.783 H3 C1 Cl5 108.783
O6 C2 H7 123.291

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