return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CCl3CHO (trichloroacetaldehyde) 1A' CS

1910171554
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H INChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N

CCD/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0677 0.0117 0.0000   -0.0233 0.0635 0.0117
C2 0.9500 -1.2448 0.0000   -0.3275 0.8917 -1.2448
O3 0.5076 -2.3973 0.0000   -0.1750 0.4765 -2.3973
Cl4 -1.7325 -0.3906 0.0000   0.5972 -1.6263 -0.3906
Cl5 0.5076 1.0070 1.5237   1.2553 1.0017 1.0070
Cl6 0.5076 1.0070 -1.5237   -1.6052 -0.0488 1.0070
H7 2.0277 -1.0183 0.0000   -0.6990 1.9034 -1.0183
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5353 2.4488 1.8445 1.8723 1.8723 2.2142
C2 1.5353 1.2345 2.8152 2.7546 2.7546 1.1013
O3 2.4488 1.2345 3.0074 3.7297 3.7297 2.0524
Cl4 1.8445 2.8152 3.0074 3.0484 3.0484 3.8122
Cl5 1.8723 2.7546 3.7297 3.0484 3.0473 2.9554
Cl6 1.8723 2.7546 3.7297 3.0484 3.0473 2.9554
H7 2.2142 1.1013 2.0524 3.8122 2.9554 2.9554
Maximum atom distance is 3.8122Å 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 123.924 C2 C1 Cl4 112.480
C2 C1 Cl5 107.459 C2 C1 Cl6 107.459
Cl4 C1 Cl5 110.196 Cl4 C1 Cl6 110.196
Cl5 C1 Cl6 108.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.208 O3 C2 H7 122.869

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