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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-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0373 0.0411 0.0000   -0.0145 0.0344 0.0411
C2 0.9375 -1.2487 0.0000   -0.3641 0.8639 -1.2487
O3 0.5021 -2.3781 0.0000   -0.1950 0.4627 -2.3781
Cl4 -1.7035 -0.3460 0.0000   0.6616 -1.5698 -0.3460
Cl5 0.5021 0.9750 1.4874   1.1756 1.0403 0.9750
Cl6 0.5021 0.9750 -1.4874   -1.5656 -0.1150 0.9750
H7 2.0228 -0.9961 0.0000   -0.7856 1.8640 -0.9961
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5729 2.4635 1.7834 1.8167 1.8167 2.2400
C2 1.5729 1.2105 2.7910 2.7105 2.7105 1.1143
O3 2.4635 1.2105 2.9990 3.6682 3.6682 2.0549
Cl4 1.7834 2.7910 2.9990 2.9702 2.9702 3.7826
Cl5 1.8167 2.7105 3.6682 2.9702 2.9748 2.9000
Cl6 1.8167 2.7105 3.6682 2.9702 2.9748 2.9000
H7 2.2400 1.1143 2.0549 3.7826 2.9000 2.9000
Maximum atom distance is 3.7826Å 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 124.004 C2 C1 Cl4 112.374
C2 C1 Cl5 105.970 C2 C1 Cl6 105.970
Cl4 C1 Cl5 111.181 Cl4 C1 Cl6 111.181
Cl5 C1 Cl6 109.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.807 O3 C2 H7 124.189

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