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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

PBEPBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3897 -0.0204 0.0000   -0.0629 0.3846 -0.0204
C2 -0.1720 1.4048 0.0000   0.0278 -0.1697 1.4048
H3 1.4846 -0.0105 0.0000   -0.2397 1.4651 -0.0105
Cl4 -0.1720 -0.8461 1.4924   1.5006 0.0713 -0.8461
Cl5 -0.1720 -0.8461 -1.4924   -1.4450 -0.4107 -0.8461
O6 0.5430 2.3770 0.0000   -0.0877 0.5359 2.3770
H7 -1.2884 1.4552 0.0000   0.2080 -1.2715 1.4552
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5319 1.0949 1.7957 1.7957 2.4022 2.2346
C2 1.5319 2.1789 2.7007 2.7007 1.2068 1.1175
H3 1.0949 2.1789 2.3811 2.3811 2.5665 3.1365
Cl4 1.7957 2.7007 2.3811 2.9847 3.6230 2.9613
Cl5 1.7957 2.7007 2.3811 2.9847 3.6230 2.9613
O6 2.4022 1.2068 2.5665 3.6230 3.6230 2.0502
H7 2.2346 1.1175 3.1365 2.9613 2.9613 2.0502
Maximum atom distance is 3.6230Å 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 122.158 C2 C1 Cl4 108.247
C2 C1 Cl5 108.247 Cl4 C1 Cl5 112.423
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.095 C2 C1 H3 110.994
H3 C1 Cl4 108.476 H3 C1 Cl5 108.476
O6 C2 H7 123.747

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