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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0507 0.0181 0.0000   -0.0184 0.0473 0.0181
C2 0.9542 -1.2508 0.0000   -0.3455 0.8894 -1.2508
O3 0.5150 -2.4055 0.0000   -0.1865 0.4800 -2.4055
Cl4 -1.7463 -0.3789 0.0000   0.6324 -1.6278 -0.3789
Cl5 0.5150 1.0026 1.5318   1.2413 1.0347 1.0026
Cl6 0.5150 1.0026 -1.5318   -1.6143 -0.0747 1.0026
H7 2.0291 -1.0067 0.0000   -0.7348 1.8914 -1.0067
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5577 2.4677 1.8404 1.8791 1.8791 2.2281
C2 1.5577 1.2354 2.8378 2.7599 2.7599 1.1023
O3 2.4677 1.2354 3.0366 3.7365 3.7365 2.0614
Cl4 1.8404 2.8378 3.0366 3.0607 3.0607 3.8273
Cl5 1.8791 2.7599 3.7365 3.0607 3.0635 2.9455
Cl6 1.8791 2.7599 3.7365 3.0607 3.0635 2.9455
H7 2.2281 1.1023 2.0614 3.8273 2.9455 2.9455
Maximum atom distance is 3.8273Å 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 123.726 C2 C1 Cl4 112.993
C2 C1 Cl5 106.468 C2 C1 Cl6 106.468
Cl4 C1 Cl5 110.748 Cl4 C1 Cl6 110.748
Cl5 C1 Cl6 109.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.658 O3 C2 H7 123.616

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