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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

QCISD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0655 0.0169 0.0000   -0.0231 0.0614 0.0169
C2 0.9501 -1.2463 0.0000   -0.3343 0.8894 -1.2463
O3 0.5088 -2.3961 0.0000   -0.1790 0.4763 -2.3961
Cl4 -1.7343 -0.4138 0.0000   0.6102 -1.6234 -0.4138
Cl5 0.5088 1.0167 1.5298   1.2530 1.0145 1.0167
Cl6 0.5088 1.0167 -1.5298   -1.6110 -0.0620 1.0167
H7 2.0192 -0.9858 0.0000   -0.7105 1.8901 -0.9858
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5422 2.4534 1.8507 1.8805 1.8805 2.1959
C2 1.5422 1.2315 2.8106 2.7670 2.7670 1.1003
O3 2.4534 1.2315 2.9934 3.7399 3.7399 2.0664
Cl4 1.8507 2.8106 2.9934 3.0689 3.0689 3.7968
Cl5 1.8805 2.7670 3.7399 3.0689 3.0596 2.9379
Cl6 1.8805 2.7670 3.7399 3.0689 3.0596 2.9379
H7 2.1959 1.1003 2.0664 3.7968 2.9379 2.9379
Maximum atom distance is 3.7968Å 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 123.999 C2 C1 Cl4 111.542
C2 C1 Cl5 107.474 C2 C1 Cl6 107.474
Cl4 C1 Cl5 110.670 Cl4 C1 Cl6 110.670
Cl5 C1 Cl6 108.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.306 O3 C2 H7 124.695

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