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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0413 0.0400 0.0000   -0.0151 0.0384 0.0400
C2 0.9256 -1.2300 0.0000   -0.3375 0.8619 -1.2300
O3 0.4925 -2.3429 0.0000   -0.1796 0.4586 -2.3429
Cl4 -1.6762 -0.3511 0.0000   0.6112 -1.5608 -0.3511
Cl5 0.4925 0.9654 1.4668   1.1862 0.9934 0.9654
Cl6 0.4925 0.9654 -1.4668   -1.5454 -0.0763 0.9654
H7 2.0101 -0.9708 0.0000   -0.7330 1.8717 -0.9708
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5476 2.4252 1.7615 1.7920 1.7920 2.2131
C2 1.5476 1.1942 2.7462 2.6756 2.6756 1.1151
O3 2.4252 1.1942 2.9445 3.6189 3.6189 2.0460
Cl4 1.7615 2.7462 2.9445 2.9305 2.9305 3.7380
Cl5 1.7920 2.6756 3.6189 2.9305 2.9336 2.8642
Cl6 1.7920 2.6756 3.6189 2.9305 2.9336 2.8642
H7 2.2131 1.1151 2.0460 3.7380 2.8642 2.8642
Maximum atom distance is 3.7380Å 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 123.886 C2 C1 Cl4 112.021
C2 C1 Cl5 106.255 C2 C1 Cl6 106.255
Cl4 C1 Cl5 111.109 Cl4 C1 Cl6 111.109
Cl5 C1 Cl6 109.872
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.405 O3 C2 H7 124.709

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