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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

CCSD(T)/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3938 -0.0199 0.0000     -0.0187 0.0431
C2 -0.1716 1.3937 0.0000     -0.0080 0.0326
H3 1.4781 -0.0059 0.0000     -0.0710 0.1642
Cl4 -0.1716 -0.8421 1.4743     0.1122 0.1030
Cl5 -0.1716 -0.8421 -1.4743     -0.0761 -0.2036
O6 0.5371 2.3691 0.0000     -0.0534 0.1475
H7 -1.2735 1.4424 0.0000     0.0445 -0.0882
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5225 1.0844 1.7803 1.7803 2.3933 2.2178
C2 1.5225 2.1634 2.6781 2.6781 1.2057 1.1030
H3 1.0844 2.1634 2.3653 2.3653 2.5546 3.1095
Cl4 1.7803 2.6781 2.3653 2.9487 3.6039 2.9338
Cl5 1.7803 2.6781 2.3653 2.9487 3.6039 2.9338
O6 2.3933 1.2057 2.5546 3.6039 3.6039 2.0340
H7 2.2178 1.1030 3.1095 2.9338 2.9338 2.0340
Maximum atom distance is 3.6039Å 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 122.198 C2 C1 Cl4 108.110
C2 C1 Cl5 108.110 Cl4 C1 Cl5 111.818
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.332 C2 C1 H3 111.058
H3 C1 Cl4 108.879 H3 C1 Cl5 108.879
O6 C2 H7 123.470

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