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Geometry for CHCl2CHO (dichloroacetaldehyde) 1A C1

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

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3876 -0.0150 0.0000   -0.0642 0.3823 -0.0150
C2 -0.1719 1.4102 0.0000   0.0285 -0.1695 1.4102
H3 1.4632 -0.0003 0.0000   -0.2422 1.4430 -0.0003
Cl4 -0.1719 -0.8444 1.4731   1.4812 0.0743 -0.8444
Cl5 -0.1719 -0.8444 -1.4731   -1.4243 -0.4134 -0.8444
O6 0.5438 2.3570 0.0000   -0.0900 0.5363 2.3570
H7 -1.2623 1.4816 0.0000   0.2089 -1.2449 1.4816
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5311 1.0757 1.7807 1.7807 2.3771 2.2276
C2 1.5311 2.1594 2.6931 2.6931 1.1868 1.0927
H3 1.0757 2.1594 2.3571 2.3571 2.5302 3.1023
Cl4 1.7807 2.6931 2.3571 2.9461 3.5959 2.9612
Cl5 1.7807 2.6931 2.3571 2.9461 3.5959 2.9612
O6 2.3771 1.1868 2.5302 3.5959 3.5959 2.0070
H7 2.2276 1.0927 3.1023 2.9612 2.9612 2.0070
Maximum atom distance is 3.5959Å 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 121.479 C2 C1 Cl4 108.584
C2 C1 Cl5 108.584 Cl4 C1 Cl5 111.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.182 C2 C1 H3 110.649
H3 C1 Cl4 108.699 H3 C1 Cl5 108.699
O6 C2 H7 123.340

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