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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0413 0.0412 0.0000   -0.0148 0.0385 0.0412
C2 0.9219 -1.2319 0.0000   -0.3306 0.8606 -1.2319
O3 0.4916 -2.3360 0.0000   -0.1763 0.4589 -2.3360
Cl4 -1.6719 -0.3407 0.0000   0.5995 -1.5607 -0.3407
Cl5 0.4916 0.9591 1.4576   1.1844 0.9815 0.9591
Cl6 0.4916 0.9591 -1.4576   -1.5369 -0.0638 0.9591
H7 1.9972 -0.9861 0.0000   -0.7162 1.8644 -0.9861
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5479 2.4195 1.7551 1.7805 1.7805 2.2093
C2 1.5479 1.1850 2.7426 2.6665 2.6665 1.1031
O3 2.4195 1.1850 2.9431 3.6031 3.6031 2.0222
Cl4 1.7551 2.7426 2.9431 2.9145 2.9145 3.7254
Cl5 1.7805 2.6665 3.6031 2.9145 2.9152 2.8593
Cl6 1.7805 2.6665 3.6031 2.9145 2.9152 2.8593
H7 2.2093 1.1031 2.0222 3.7254 2.8593 2.8593
Maximum atom distance is 3.7254Å 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 124.035 C2 C1 Cl4 112.108
C2 C1 Cl5 106.268 C2 C1 Cl6 106.268
Cl4 C1 Cl5 111.040 Cl4 C1 Cl6 111.040
Cl5 C1 Cl6 109.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.799 O3 C2 H7 124.165

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