return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CHCl2CHO (dichloroacetaldehyde) 1A C1

1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3968 -0.0228 0.0000   -0.0644 0.3916 -0.0228
C2 -0.1718 1.3936 0.0000   0.0279 -0.1695 1.3936
H3 1.4897 -0.0200 0.0000   -0.2416 1.4700 -0.0200
Cl4 -0.1718 -0.8416 1.4878   1.4959 0.0718 -0.8416
Cl5 -0.1718 -0.8416 -1.4878   -1.4402 -0.4108 -0.8416
O6 0.5359 2.3720 0.0000   -0.0869 0.5288 2.3720
H7 -1.2868 1.4328 0.0000   0.2087 -1.2698 1.4328
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5263 1.0929 1.7909 1.7909 2.3988 2.2256
C2 1.5263 2.1815 2.6851 2.6851 1.2074 1.1157
H3 1.0929 2.1815 2.3768 2.3768 2.5751 3.1337
Cl4 1.7909 2.6851 2.3768 2.9756 3.6112 2.9376
Cl5 1.7909 2.6851 2.3768 2.9756 3.6112 2.9376
O6 2.3988 1.2074 2.5751 3.6112 3.6112 2.0504
H7 2.2256 1.1157 3.1337 2.9376 2.9376 2.0504
Maximum atom distance is 3.6112Å 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 122.250 C2 C1 Cl4 107.820
C2 C1 Cl5 107.820 Cl4 C1 Cl5 112.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.885 C2 C1 H3 111.726
H3 C1 Cl4 108.581 H3 C1 Cl5 108.581
O6 C2 H7 123.865

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