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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0448 0.0343 0.0000   -0.0159 0.0419 0.0343
C2 0.9164 -1.2328 0.0000   -0.3247 0.8570 -1.2328
O3 0.4886 -2.3196 0.0000   -0.1731 0.4569 -2.3196
Cl4 -1.6630 -0.3289 0.0000   0.5892 -1.5551 -0.3289
Cl5 0.4886 0.9512 1.4459   1.1790 0.9693 0.9512
Cl6 0.4886 0.9512 -1.4459   -1.5253 -0.0554 0.9512
H7 1.9808 -1.0021 0.0000   -0.7018 1.8523 -1.0021
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5379 2.3954 1.7459 1.7687 1.7687 2.1960
C2 1.5379 1.1680 2.7331 2.6539 2.6539 1.0891
O3 2.3954 1.1680 2.9312 3.5761 3.5761 1.9906
Cl4 1.7459 2.7331 2.9312 2.8912 2.8912 3.7054
Cl5 1.7687 2.6539 3.5761 2.8912 2.8919 2.8518
Cl6 1.7687 2.6539 3.5761 2.8912 2.8919 2.8518
H7 2.1960 1.0891 1.9906 3.7054 2.8518 2.8518
Maximum atom distance is 3.7054Å 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 123.991 C2 C1 Cl4 112.515
C2 C1 Cl5 106.550 C2 C1 Cl6 106.550
Cl4 C1 Cl5 110.689 Cl4 C1 Cl6 110.689
Cl5 C1 Cl6 109.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.294 O3 C2 H7 123.714

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