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Geometry for CHCl2CHO (dichloroacetaldehyde)

1910171554

B3LYP/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0889 -0.0228 0.5249   -0.0899 -0.0212 0.5248
C2 -0.7015 -1.2975 0.2056   0.7383 -1.2749 0.2180
H3 0.2262 0.0698 1.6085   -0.2334 0.0759 1.6072
Cl4 1.7490 -0.2443 -0.1703   -1.7406 -0.2965 -0.1737
Cl5 -0.7000 1.4585 -0.0584   0.6575 1.4777 -0.0678
O6 -1.7764 -1.3210 -0.3295   1.8151 -1.2713 -0.3136
H7 -0.1721 -2.2205 0.5327   0.2349 -2.2103 0.5509
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5335 1.0962 1.8133 1.7767 2.4279 2.2132
C2 1.5335 2.1676 2.6936 2.7686 1.2009 1.1132
H3 1.0962 2.1676 2.3625 2.3589 3.1146 2.5616
Cl4 1.8133 2.6936 2.3625 2.9849 3.6896 2.8443
Cl5 1.7767 2.7686 2.3589 2.9849 2.9930 3.7634
O6 2.4279 1.2009 3.1146 3.6896 2.9930 2.0313
H7 2.2132 1.1132 2.5616 2.8443 3.7634 2.0313
Maximum atom distance is 3.7634Å 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 124.778 C2 C1 Cl4 106.886
C2 C1 Cl5 113.316 Cl4 C1 Cl5 112.489
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.513 C2 C1 H3 109.914
H3 C1 Cl4 105.941 H3 C1 Cl5 108.041
O6 C2 H7 122.707

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