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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

MP2=FULL/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0370 0.0509 0.0000   -0.0121 0.0350 0.0509
C2 0.9181 -1.2179 0.0000   -0.2994 0.8679 -1.2179
O3 0.4899 -2.3384 0.0000   -0.1597 0.4631 -2.3384
Cl4 -1.6647 -0.3488 0.0000   0.5428 -1.5737 -0.3488
Cl5 0.4899 0.9589 1.4556   1.2163 0.9377 0.9589
Cl6 0.4899 0.9589 -1.4556   -1.5358 -0.0115 0.9589
H7 1.9930 -0.9639 0.0000   -0.6498 1.8841 -0.9639
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5447 2.4318 1.7480 1.7743 1.7743 2.2036
C2 1.5447 1.1995 2.7251 2.6534 2.6534 1.1045
O3 2.4318 1.1995 2.9327 3.6042 3.6042 2.0368
Cl4 1.7480 2.7251 2.9327 2.9105 2.9105 3.7090
Cl5 1.7743 2.6534 3.6042 2.9105 2.9112 2.8417
Cl6 1.7743 2.6534 3.6042 2.9105 2.9112 2.8417
H7 2.2036 1.1045 2.0368 3.7090 2.8417 2.8417
Maximum atom distance is 3.7090Å 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 124.311 C2 C1 Cl4 111.556
C2 C1 Cl5 105.947 C2 C1 Cl6 105.947
Cl4 C1 Cl5 111.437 Cl4 C1 Cl6 111.437
Cl5 C1 Cl6 110.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.481 O3 C2 H7 124.208

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