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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

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3903 -0.0173 0.0000   -0.0630 0.3852 -0.0173
C2 -0.1726 1.4101 0.0000   0.0278 -0.1703 1.4101
H3 1.4800 -0.0131 0.0000   -0.2388 1.4606 -0.0131
Cl4 -0.1726 -0.8474 1.4958   1.5040 0.0711 -0.8474
Cl5 -0.1726 -0.8474 -1.4958   -1.4483 -0.4117 -0.8474
O6 0.5456 2.3765 0.0000   -0.0880 0.5384 2.3765
H7 -1.2841 1.4570 0.0000   0.2072 -1.2673 1.4570
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5344 1.0897 1.8010 1.8010 2.3988 2.2310
C2 1.5344 2.1809 2.7082 2.7082 1.2040 1.1126
H3 1.0897 2.1809 2.3800 2.3800 2.5658 3.1307
Cl4 1.8010 2.7082 2.3800 2.9916 3.6259 2.9637
Cl5 1.8010 2.7082 2.3800 2.9916 3.6259 2.9637
O6 2.3988 1.2040 2.5658 3.6259 3.6259 2.0478
H7 2.2310 1.1126 3.1307 2.9637 2.9637 2.0478
Maximum atom distance is 3.6259Å 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 121.863 C2 C1 Cl4 108.311
C2 C1 Cl5 108.311 Cl4 C1 Cl5 112.312
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.934 C2 C1 H3 111.303
H3 C1 Cl4 108.318 H3 C1 Cl5 108.318
O6 C2 H7 124.203

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