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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

B3PW91/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3977 0.0148 0.0000   0.1724 0.3584 0.0148
C2 -0.1750 1.4129 0.0000   -0.0759 -0.1577 1.4129
H3 1.4843 0.0098 0.0000   0.6434 1.3376 0.0098
Cl4 -0.1750 -0.8612 1.5253   1.2987 -0.8189 -0.8612
Cl5 -0.1750 -0.8612 -1.5253   -1.4504 0.5035 -0.8612
O6 0.5503 2.4042 0.0000   0.2385 0.4959 2.4042
H7 -1.2723 1.4706 0.0000   -0.5515 -1.1466 1.4706
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5109 1.0867 1.8498 1.8498 2.3943 2.2155
C2 1.5109 2.1731 2.7383 2.7383 1.2283 1.0988
H3 1.0867 2.1731 2.4163 2.4163 2.5702 3.1198
Cl4 1.8498 2.7383 2.4163 3.0507 3.6763 2.9947
Cl5 1.8498 2.7383 2.4163 3.0507 3.6763 2.9947
O6 2.3943 1.2283 2.5702 3.6763 3.6763 2.0478
H7 2.2155 1.0988 3.1198 2.9947 2.9947 2.0478
Maximum atom distance is 3.6763Å 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 121.534 C2 C1 Cl4 108.713
C2 C1 Cl5 108.713 Cl4 C1 Cl5 111.092
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.286 C2 C1 H3 112.538
H3 C1 Cl4 107.903 H3 C1 Cl5 107.903
O6 C2 H7 123.180

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