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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

QCISD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3845 -0.0226 0.0000   -0.0621 0.3795 -0.0226
C2 -0.1713 1.4005 0.0000   0.0277 -0.1691 1.4005
H3 1.4730 0.0047 0.0000   -0.2379 1.4537 0.0047
Cl4 -0.1713 -0.8433 1.4748   1.4832 0.0691 -0.8433
Cl5 -0.1713 -0.8433 -1.4748   -1.4278 -0.4072 -0.8433
O6 0.5436 2.3671 0.0000   -0.0878 0.5365 2.3671
H7 -1.2768 1.4627 0.0000   0.2062 -1.2600 1.4627
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5277 1.0888 1.7770 1.7770 2.3949 2.2285
C2 1.5277 2.1568 2.6851 2.6851 1.2023 1.1072
H3 1.0888 2.1568 2.3660 2.3660 2.5386 3.1124
Cl4 1.7770 2.6851 2.3660 2.9497 3.6045 2.9521
Cl5 1.7770 2.6851 2.3660 2.9497 3.6045 2.9521
O6 2.3949 1.2023 2.5386 3.6045 3.6045 2.0326
H7 2.2285 1.1072 3.1124 2.9521 2.9521 2.0326
Maximum atom distance is 3.6045Å 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 122.177 C2 C1 Cl4 108.445
C2 C1 Cl5 108.445 Cl4 C1 Cl5 112.191
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.561 C2 C1 H3 109.899
H3 C1 Cl4 108.922 H3 C1 Cl5 108.922
O6 C2 H7 123.262

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