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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

B3LYP/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3361 0.2393 0.0000   0.1393 0.3059 0.2393
C2 -0.9351 1.0780 0.0000   -0.3874 -0.8511 1.0780
H3 1.2466 0.8328 0.0000   0.5164 1.1346 0.8328
Cl4 0.3361 -0.8163 1.5368   1.5380 -0.3307 -0.8163
Cl5 0.3361 -0.8163 -1.5368   -1.2595 0.9426 -0.8163
O6 -0.9010 2.3151 0.0000   -0.3732 -0.8200 2.3151
H7 -1.8737 0.4981 0.0000   -0.7762 -1.7054 0.4981
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5230 1.0869 1.8644 1.8644 2.4165 2.2250
C2 1.5230 2.1954 2.7507 2.7507 1.2376 1.1033
H3 1.0869 2.1954 2.4311 2.4311 2.6095 3.1382
Cl4 1.8644 2.7507 2.4311 3.0736 3.7011 2.9955
Cl5 1.8644 2.7507 2.4311 3.0736 3.7011 2.9955
O6 2.4165 1.2376 2.6095 3.7011 3.7011 2.0610
H7 2.2250 1.1033 3.1382 2.9955 2.9955 2.0610
Maximum atom distance is 3.7011Å 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 121.838 C2 C1 Cl4 108.169
C2 C1 Cl5 108.169 Cl4 C1 Cl5 111.031
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.876 C2 C1 H3 113.482
H3 C1 Cl4 108.011 H3 C1 Cl5 108.011
O6 C2 H7 123.287

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