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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

HSEh1PBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0391 0.0455 0.0000   -0.0157 0.0358 0.0455
C2 0.9235 -1.2228 0.0000   -0.3710 0.8457 -1.2228
O3 0.4899 -2.3350 0.0000   -0.1968 0.4486 -2.3350
Cl4 -1.6678 -0.3532 0.0000   0.6700 -1.5273 -0.3532
Cl5 0.4899 0.9623 1.4608   1.1410 1.0355 0.9623
Cl6 0.4899 0.9623 -1.4608   -1.5346 -0.1382 0.9623
H7 2.0007 -0.9696 0.0000   -0.8037 1.8322 -0.9696
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5462 2.4227 1.7528 1.7826 1.7826 2.2087
C2 1.5462 1.1937 2.7333 2.6639 2.6639 1.1065
O3 2.4227 1.1937 2.9296 3.6064 3.6064 2.0364
Cl4 1.7528 2.7333 2.9296 2.9189 2.9189 3.7199
Cl5 1.7826 2.6639 3.6064 2.9189 2.9216 2.8546
Cl6 1.7826 2.6639 3.6064 2.9189 2.9216 2.8546
H7 2.2087 1.1065 2.0364 3.7199 2.8546 2.8546
Maximum atom distance is 3.7199Å 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 123.807 C2 C1 Cl4 111.744
C2 C1 Cl5 106.094 C2 C1 Cl6 106.094
Cl4 C1 Cl5 111.299 Cl4 C1 Cl6 111.299
Cl5 C1 Cl6 110.063
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.663 O3 C2 H7 124.530

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