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Geometry for CCl3CHO (trichloroacetaldehyde) 1A' CS

1910171554
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H INChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N

MP2=FULL/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0667 0.0140 0.0000   -0.0227 0.0628 0.0140
C2 0.9502 -1.2430 0.0000   -0.3232 0.8935 -1.2430
O3 0.5074 -2.4091 0.0000   -0.1726 0.4771 -2.4091
Cl4 -1.7315 -0.3926 0.0000   0.5890 -1.6283 -0.3926
Cl5 0.5074 1.0097 1.5249   1.2613 0.9958 1.0097
Cl6 0.5074 1.0097 -1.5249   -1.6065 -0.0416 1.0097
H7 2.0250 -1.0099 0.0000   -0.6888 1.9042 -1.0099
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5364 2.4629 1.8437 1.8737 1.8737 2.2098
C2 1.5364 1.2474 2.8133 2.7560 2.7560 1.0998
O3 2.4629 1.2474 3.0132 3.7435 3.7435 2.0642
Cl4 1.8437 2.8133 3.0132 3.0503 3.0503 3.8069
Cl5 1.8737 2.7560 3.7435 3.0503 3.0497 2.9508
Cl6 1.8737 2.7560 3.7435 3.0503 3.0497 2.9508
H7 2.2098 1.0998 2.0642 3.8069 2.9508 2.9508
Maximum atom distance is 3.8069Å between atoms Cl4 and H7.
picture of trichloroacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 124.109 C2 C1 Cl4 112.358
C2 C1 Cl5 107.431 C2 C1 Cl6 107.431
Cl4 C1 Cl5 110.278 Cl4 C1 Cl6 110.278
Cl5 C1 Cl6 108.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.865 O3 C2 H7 123.026

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