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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

MP2/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3380 0.2062 0.0000   -0.0549 0.3335 0.2062
C2 -0.9307 1.0392 0.0000   0.1510 -0.9183 1.0392
H3 1.2198 0.8357 0.0000   -0.1979 1.2037 0.8357
Cl4 0.3380 -0.7859 1.4662   1.3920 0.5715 -0.7859
Cl5 0.3380 -0.7859 -1.4662   -1.5017 0.0956 -0.7859
O6 -0.9124 2.2461 0.0000   0.1481 -0.9003 2.2461
H7 -1.8577 0.4437 0.0000   0.3015 -1.8331 0.4437
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5177 1.0835 1.7703 1.7703 2.3927 2.2086
C2 1.5177 2.1601 2.6628 2.6628 1.2071 1.1018
H3 1.0835 2.1601 2.3573 2.3573 2.5565 3.1024
Cl4 1.7703 2.6628 2.3573 2.9325 3.5925 2.9126
Cl5 1.7703 2.6628 2.3573 2.9325 3.5925 2.9126
O6 2.3927 1.2071 2.5565 3.5925 3.5925 2.0353
H7 2.2086 1.1018 3.1024 2.9126 2.9126 2.0353
Maximum atom distance is 3.5925Å 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 122.419 C2 C1 Cl4 107.913
C2 C1 Cl5 107.913 Cl4 C1 Cl5 111.835
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.998 C2 C1 H3 111.188
H3 C1 Cl4 109.003 H3 C1 Cl5 109.003
O6 C2 H7 123.583

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