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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3915 -0.0117 0.0000   0.1689 0.3532 -0.0117
C2 -0.1745 1.4204 0.0000   -0.0753 -0.1574 1.4204
H3 1.4865 -0.0091 0.0000   0.6414 1.3410 -0.0091
Cl4 -0.1745 -0.8552 1.5140   1.2905 -0.8107 -0.8552
Cl5 -0.1745 -0.8552 -1.5140   -1.4411 0.4958 -0.8552
O6 0.5543 2.3952 0.0000   0.2391 0.5000 2.3952
H7 -1.2890 1.4737 0.0000   -0.5562 -1.1628 1.4737
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5399 1.0949 1.8232 1.8232 2.4124 2.2429
C2 1.5399 2.1914 2.7332 2.7332 1.2171 1.1157
H3 1.0949 2.1914 2.4015 2.4015 2.5787 3.1467
Cl4 1.8232 2.7332 2.4015 3.0280 3.6590 2.9930
Cl5 1.8232 2.7332 2.4015 3.0280 3.6590 2.9930
O6 2.4124 1.2171 2.5787 3.6590 3.6590 2.0607
H7 2.2429 1.1157 3.1467 2.9930 2.9930 2.0607
Maximum atom distance is 3.6590Å 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 121.650 C2 C1 Cl4 108.429
C2 C1 Cl5 108.429 Cl4 C1 Cl5 112.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.308 C2 C1 H3 111.431
H3 C1 Cl4 108.154 H3 C1 Cl5 108.154
O6 C2 H7 124.041

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