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 0.0453 0.0452 0.0000   -0.0182 0.0415 0.0452
C2 0.9240 -1.2230 0.0000   -0.3704 0.8466 -1.2230
O3 0.4877 -2.3425 0.0000   -0.1955 0.4468 -2.3425
Cl4 -1.6645 -0.3531 0.0000   0.6672 -1.5249 -0.3531
Cl5 0.4877 0.9645 1.4571   1.1395 1.0308 0.9645
Cl6 0.4877 0.9645 -1.4571   -1.5304 -0.1372 0.9645
H7 1.9965 -0.9846 0.0000   -0.8002 1.8291 -0.9846
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5429 2.4283 1.7556 1.7788 1.7788 2.2062
C2 1.5429 1.2015 2.7308 2.6644 2.6644 1.0986
O3 2.4283 1.2015 2.9308 3.6138 3.6138 2.0298
Cl4 1.7556 2.7308 2.9308 2.9140 2.9140 3.7150
Cl5 1.7788 2.6644 3.6138 2.9140 2.9142 2.8633
Cl6 1.7788 2.6644 3.6138 2.9140 2.9142 2.8633
H7 2.2062 1.0986 2.0298 3.7150 2.8633 2.8633
Maximum atom distance is 3.7150Å 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 123.988 C2 C1 Cl4 111.605
C2 C1 Cl5 106.452 C2 C1 Cl6 106.452
Cl4 C1 Cl5 111.067 Cl4 C1 Cl6 111.067
Cl5 C1 Cl6 110.001
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.183 O3 C2 H7 123.829

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