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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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0381 0.0396 0.0000   -0.0140 0.0354 0.0396
C2 0.9306 -1.2351 0.0000   -0.3423 0.8653 -1.2351
O3 0.4977 -2.3604 0.0000   -0.1831 0.4628 -2.3604
Cl4 -1.6904 -0.3522 0.0000   0.6217 -1.5719 -0.3522
Cl5 0.4977 0.9708 1.4801   1.1933 1.0072 0.9708
Cl6 0.4977 0.9708 -1.4801   -1.5594 -0.0816 0.9708
H7 2.0224 -0.9634 0.0000   -0.7439 1.8807 -0.9634
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5560 2.4435 1.7723 1.8081 1.8081 2.2234
C2 1.5560 1.2057 2.7657 2.6914 2.6914 1.1251
O3 2.4435 1.2057 2.9699 3.6452 3.6452 2.0679
Cl4 1.7723 2.7657 2.9699 2.9544 2.9544 3.7628
Cl5 1.8081 2.6914 3.6452 2.9544 2.9602 2.8734
Cl6 1.8081 2.6914 3.6452 2.9544 2.9602 2.8734
H7 2.2234 1.1251 2.0679 3.7628 2.8734 2.8734
Maximum atom distance is 3.7628Å 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 123.958 C2 C1 Cl4 112.231
C2 C1 Cl5 106.027 C2 C1 Cl6 106.027
Cl4 C1 Cl5 111.208 Cl4 C1 Cl6 111.208
Cl5 C1 Cl6 109.891
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.029 O3 C2 H7 125.013

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