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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

SVWN/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3931 -0.0256 0.0000   -0.0639 0.3878 -0.0256
C2 -0.1701 1.3727 0.0000   0.0277 -0.1678 1.3727
H3 1.4902 0.0001 0.0000   -0.2424 1.4704 0.0001
Cl4 -0.1701 -0.8304 1.4686   1.4767 0.0711 -0.8304
Cl5 -0.1701 -0.8304 -1.4686   -1.4214 -0.4067 -0.8304
O6 0.5308 2.3432 0.0000   -0.0863 0.5237 2.3432
H7 -1.2907 1.4045 0.0000   0.2100 -1.2735 1.4045
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5075 1.0975 1.7668 1.7668 2.3728 2.2091
C2 1.5075 2.1542 2.6476 2.6476 1.1971 1.1211
H3 1.0975 2.1542 2.3671 2.3671 2.5318 3.1154
Cl4 1.7668 2.6476 2.3671 2.9372 3.5664 2.8995
Cl5 1.7668 2.6476 2.3671 2.9372 3.5664 2.8995
O6 2.3728 1.1971 2.5318 3.5664 3.5664 2.0492
H7 2.2091 1.1211 3.1154 2.8995 2.8995 2.0492
Maximum atom distance is 3.5664Å 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 122.226 C2 C1 Cl4 107.662
C2 C1 Cl5 107.662 Cl4 C1 Cl5 112.450
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.562 C2 C1 H3 110.590
H3 C1 Cl4 109.231 H3 C1 Cl5 109.231
O6 C2 H7 124.212

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