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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0372 0.0512 0.0000   -0.0121 0.0352 0.0512
C2 0.9196 -1.2199 0.0000   -0.2997 0.8693 -1.2199
O3 0.4901 -2.3406 0.0000   -0.1597 0.4634 -2.3406
Cl4 -1.6659 -0.3491 0.0000   0.5430 -1.5749 -0.3491
Cl5 0.4901 0.9600 1.4570   1.2177 0.9382 0.9600
Cl6 0.4901 0.9600 -1.4570   -1.5372 -0.0115 0.9600
H7 1.9950 -0.9664 0.0000   -0.6502 1.8860 -0.9664
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5473 2.4343 1.7495 1.7759 1.7759 2.2064
C2 1.5473 1.2002 2.7282 2.6569 2.6569 1.1049
O3 2.4343 1.2002 2.9350 3.6078 3.6078 2.0379
Cl4 1.7495 2.7282 2.9350 2.9129 2.9129 3.7125
Cl5 1.7759 2.6569 3.6078 2.9129 2.9140 2.8457
Cl6 1.7759 2.6569 3.6078 2.9129 2.9140 2.8457
H7 2.2064 1.1049 2.0379 3.7125 2.8457 2.8457
Maximum atom distance is 3.7125Å 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 124.266 C2 C1 Cl4 111.542
C2 C1 Cl5 105.958 C2 C1 Cl6 105.958
Cl4 C1 Cl5 111.429 Cl4 C1 Cl6 111.429
Cl5 C1 Cl6 110.255
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.504 O3 C2 H7 124.229

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