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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3860 -0.0226 0.0000   -0.0632 0.3808 -0.0226
C2 -0.1716 1.3933 0.0000   0.0281 -0.1693 1.3933
H3 1.4753 -0.0073 0.0000   -0.2417 1.4553 -0.0073
Cl4 -0.1716 -0.8396 1.4757   1.4839 0.0724 -0.8396
Cl5 -0.1716 -0.8396 -1.4757   -1.4277 -0.4111 -0.8396
O6 0.5439 2.3593 0.0000   -0.0891 0.5365 2.3593
H7 -1.2768 1.4539 0.0000   0.2092 -1.2595 1.4539
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5218 1.0894 1.7765 1.7765 2.3872 2.2237
C2 1.5218 2.1619 2.6765 2.6765 1.2021 1.1068
H3 1.0894 2.1619 2.3628 2.3628 2.5433 3.1159
Cl4 1.7765 2.6765 2.3628 2.9514 3.5948 2.9426
Cl5 1.7765 2.6765 2.3628 2.9514 3.5948 2.9426
O6 2.3872 1.2021 2.5433 3.5948 3.5948 2.0333
H7 2.2237 1.1068 3.1159 2.9426 2.9426 2.0333
Maximum atom distance is 3.5948Å 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 121.977 C2 C1 Cl4 108.230
C2 C1 Cl5 108.230 Cl4 C1 Cl5 112.334
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.635 C2 C1 H3 110.690
H3 C1 Cl4 108.684 H3 C1 Cl5 108.684
O6 C2 H7 123.388

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