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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

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3807 -0.0101 0.0000   -0.0621 0.3756 -0.0101
C2 -0.1697 1.4078 0.0000   0.0277 -0.1674 1.4078
H3 1.4541 0.0068 0.0000   -0.2372 1.4346 0.0068
Cl4 -0.1697 -0.8421 1.4659   1.4740 0.0717 -0.8421
Cl5 -0.1697 -0.8421 -1.4659   -1.4186 -0.4065 -0.8421
O6 0.5386 2.3449 0.0000   -0.0879 0.5313 2.3449
H7 -1.2596 1.4778 0.0000   0.2055 -1.2427 1.4778
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5209 1.0735 1.7732 1.7732 2.3602 2.2146
C2 1.5209 2.1446 2.6853 2.6853 1.1746 1.0921
H3 1.0735 2.1446 2.3465 2.3465 2.5109 3.0867
Cl4 1.7732 2.6853 2.3465 2.9318 3.5787 2.9527
Cl5 1.7732 2.6853 2.3465 2.9318 3.5787 2.9527
O6 2.3602 1.1746 2.5109 3.5787 3.5787 1.9963
H7 2.2146 1.0921 3.0867 2.9527 2.9527 1.9963
Maximum atom distance is 3.5787Å 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 121.703 C2 C1 Cl4 108.969
C2 C1 Cl5 108.969 Cl4 C1 Cl5 111.529
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.891 C2 C1 H3 110.313
H3 C1 Cl4 108.528 H3 C1 Cl5 108.528
O6 C2 H7 123.406

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