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

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0774 0.0423 0.0000   -0.0275 0.0723 0.0423
C2 0.9786 -1.2930 0.0000   -0.3474 0.9149 -1.2930
O3 0.4914 -2.4482 0.0000   -0.1744 0.4594 -2.4482
Cl4 -1.7085 -0.3993 0.0000   0.6064 -1.5973 -0.3993
Cl5 0.4914 1.0271 1.5084   1.2357 0.9947 1.0271
Cl6 0.4914 1.0271 -1.5084   -1.5845 -0.0760 1.0271
H7 2.0720 -1.0432 0.0000   -0.7354 1.9371 -1.0432
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.6110 2.5247 1.8397 1.8483 1.8483 2.2709
C2 1.6110 1.2538 2.8319 2.8099 2.8099 1.1215
O3 2.5247 1.2538 3.0063 3.7886 3.7886 2.1148
Cl4 1.8397 2.8319 3.0063 3.0248 3.0248 3.8350
Cl5 1.8483 2.8099 3.7886 3.0248 3.0167 3.0100
Cl6 1.8483 2.8099 3.7886 3.0248 3.0167 3.0100
H7 2.2709 1.1215 2.1148 3.8350 3.0100 3.0100
Maximum atom distance is 3.8350Å 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 123.113 C2 C1 Cl4 110.128
C2 C1 Cl5 108.441 C2 C1 Cl6 108.441
Cl4 C1 Cl5 110.201 Cl4 C1 Cl6 110.201
Cl5 C1 Cl6 109.386
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.149 O3 C2 H7 125.739

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