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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/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0694 0.0392 0.0000   -0.0252 0.0646 0.0392
C2 0.9766 -1.2866 0.0000   -0.3549 0.9099 -1.2866
O3 0.4981 -2.4339 0.0000   -0.1810 0.4641 -2.4339
Cl4 -1.7215 -0.3991 0.0000   0.6255 -1.6038 -0.3991
Cl5 0.4981 1.0224 1.5187   1.2339 1.0159 1.0224
Cl6 0.4981 1.0224 -1.5187   -1.5959 -0.0878 1.0224
H7 2.0682 -1.0223 0.0000   -0.7515 1.9268 -1.0223
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.6065 2.5101 1.8437 1.8593 1.8593 2.2632
C2 1.6065 1.2431 2.8403 2.8049 2.8049 1.1232
O3 2.5101 1.2431 3.0112 3.7753 3.7753 2.1114
Cl4 1.8437 2.8403 3.0112 3.0420 3.0420 3.8406
Cl5 1.8593 2.8049 3.7753 3.0420 3.0375 2.9921
Cl6 1.8593 2.8049 3.7753 3.0420 3.0375 2.9921
H7 2.2632 1.1232 2.1114 3.8406 2.9921 2.9921
Maximum atom distance is 3.8406Å 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 122.979 C2 C1 Cl4 110.631
C2 C1 Cl5 107.829 C2 C1 Cl6 107.829
Cl4 C1 Cl5 110.469 Cl4 C1 Cl6 110.469
Cl5 C1 Cl6 109.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.769 O3 C2 H7 126.252

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