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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 0.3863 -0.0198 0.0000   -0.0621 0.3812 -0.0198
C2 -0.1702 1.3939 0.0000   0.0274 -0.1680 1.3939
H3 1.4699 -0.0023 0.0000   -0.2364 1.4508 -0.0023
Cl4 -0.1702 -0.8388 1.4700   1.4782 0.0684 -0.8388
Cl5 -0.1702 -0.8388 -1.4700   -1.4234 -0.4045 -0.8388
O6 0.5368 2.3532 0.0000   -0.0864 0.5299 2.3532
H7 -1.2733 1.4496 0.0000   0.2048 -1.2567 1.4496
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5193 1.0838 1.7723 1.7723 2.3778 2.2166
C2 1.5193 2.1540 2.6731 2.6731 1.1917 1.1045
H3 1.0838 2.1540 2.3560 2.3560 2.5336 3.1038
Cl4 1.7723 2.6731 2.3560 2.9399 3.5846 2.9350
Cl5 1.7723 2.6731 2.3560 2.9399 3.5846 2.9350
O6 2.3778 1.1917 2.5336 3.5846 3.5846 2.0232
H7 2.2166 1.1045 3.1038 2.9350 2.9350 2.0232
Maximum atom distance is 3.5846Å 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 122.121 C2 C1 Cl4 108.359
C2 C1 Cl5 108.359 Cl4 C1 Cl5 112.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.373 C2 C1 H3 110.561
H3 C1 Cl4 108.747 H3 C1 Cl5 108.747
O6 C2 H7 123.506

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