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Geometry for CHCl2CHO (dichloroacetaldehyde)

1910171554

CCSD(T)/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1000 -0.0159 0.5281   -0.0949 0.0158 -0.5290
C2 -0.6989 -1.2825 0.2089   0.6985 1.2838 -0.2021
H3 0.2350 0.0723 1.6040   -0.2193 -0.0727 -1.6062
Cl4 1.7265 -0.2507 -0.1724   -1.7286 0.2475 0.1557
Cl5 -0.6836 1.4424 -0.0584   0.6857 -1.4412 0.0650
O6 -1.7741 -1.2922 -0.3281   1.7684 1.2955 0.3454
H7 -0.1794 -2.2038 0.5230   0.1803 2.2042 -0.5211
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5311 1.0879 1.7864 1.7564 2.4237 2.2057
C2 1.5311 2.1573 2.6632 2.7380 1.2019 1.1033
H3 1.0879 2.1573 2.3419 2.3419 3.1035 2.5537
Cl4 1.7864 2.6632 2.3419 2.9476 3.6556 2.8162
Cl5 1.7564 2.7380 2.3419 2.9476 2.9564 3.7266
O6 2.4237 1.2019 3.1035 3.6556 2.9564 2.0245
H7 2.2057 1.1033 2.5537 2.8162 3.7266 2.0245
Maximum atom distance is 3.7266Å 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 124.515 C2 C1 Cl4 106.537
C2 C1 Cl5 112.610 Cl4 C1 Cl5 112.607
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.692 C2 C1 H3 109.754
H3 C1 Cl4 106.588 H3 C1 Cl5 108.555
O6 C2 H7 122.793

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