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Geometry for CHCl2CHO (dichloroacetaldehyde)

1910171554

PBEPBE/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0915 -0.0033 0.5316   0.0896 0.0050 0.5319
C2 -0.6673 -1.3015 0.2269   -0.6215 -1.3221 0.2373
H3 0.2380 0.1038 1.6139   0.2285 0.1276 1.6135
Cl4 1.7396 -0.2167 -0.1756   1.7468 -0.1564 -0.1680
Cl5 -0.7312 1.4432 -0.0602   -0.7817 1.4156 -0.0764
O6 -1.7257 -1.3654 -0.3440   -1.6750 -1.4291 -0.3363
H7 -0.1195 -2.2021 0.5954   -0.0434 -2.1992 0.6162
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5342 1.0974 1.8061 1.7662 2.4339 2.2098
C2 1.5342 2.1721 2.6706 2.7604 1.2043 1.1167
H3 1.0974 2.1721 2.3579 2.3529 3.1381 2.5460
Cl4 1.8061 2.6706 2.3579 2.9788 3.6546 2.8271
Cl5 1.7662 2.7604 2.3529 2.9788 2.9929 3.7539
O6 2.4339 1.2043 3.1381 3.6546 2.9929 2.0402
H7 2.2098 1.1167 2.5460 2.8271 3.7539 2.0402
Maximum atom distance is 3.7539Å 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 125.013 C2 C1 Cl4 105.879
C2 C1 Cl5 113.333 Cl4 C1 Cl5 112.991
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.980 C2 C1 H3 110.152
H3 C1 Cl4 106.011 H3 C1 Cl5 108.224
O6 C2 H7 123.007

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