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Geometry for CHCl2CHO (dichloroacetaldehyde)

1910171554

wB97X-D/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0991 -0.0245 0.5184   -0.0997 -0.0238 0.5183
C2 -0.7177 -1.2810 0.1913   0.7630 -1.2527 0.2037
H3 0.2280 0.0584 1.5986   -0.2348 0.0630 1.5975
Cl4 1.7306 -0.2624 -0.1676   -1.7194 -0.3262 -0.1702
Cl5 -0.6693 1.4477 -0.0575   0.6167 1.4704 -0.0675
O6 -1.7957 -1.2705 -0.3146   1.8414 -1.2073 -0.2993
H7 -0.1924 -2.2109 0.4868   0.2706 -2.1985 0.5054
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5340 1.0911 1.7858 1.7576 2.4159 2.2060
C2 1.5340 2.1608 2.6759 2.7405 1.1908 1.1082
H3 1.0911 2.1608 2.3410 2.3405 3.0858 2.5618
Cl4 1.7858 2.6759 2.3410 2.9489 3.6705 2.8147
Cl5 1.7576 2.7405 2.3405 2.9489 2.9536 3.7295
O6 2.4159 1.1908 3.0858 3.6705 2.9536 2.0242
H7 2.2060 1.1082 2.5618 2.8147 3.7295 2.0242
Maximum atom distance is 3.7295Å 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 124.427 C2 C1 Cl4 107.182
C2 C1 Cl5 112.549 Cl4 C1 Cl5 112.651
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.214 C2 C1 H3 109.650
H3 C1 Cl4 106.407 H3 C1 Cl5 108.208
O6 C2 H7 123.358

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