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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

mPW1PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0418 0.0409 0.0000   -0.0152 0.0389 0.0409
C2 0.9241 -1.2265 0.0000   -0.3363 0.8607 -1.2265
O3 0.4903 -2.3364 0.0000   -0.1784 0.4567 -2.3364
Cl4 -1.6704 -0.3525 0.0000   0.6079 -1.5559 -0.3525
Cl5 0.4903 0.9637 1.4620   1.1833 0.9888 0.9637
Cl6 0.4903 0.9637 -1.4620   -1.5402 -0.0753 0.9637
H7 2.0071 -0.9692 0.0000   -0.7304 1.8694 -0.9692
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5442 2.4192 1.7568 1.7861 1.7861 2.2096
C2 1.5442 1.1916 2.7378 2.6688 2.6688 1.1131
O3 2.4192 1.1916 2.9334 3.6095 3.6095 2.0420
Cl4 1.7568 2.7378 2.9334 2.9221 2.9221 3.7288
Cl5 1.7861 2.6688 3.6095 2.9221 2.9240 2.8590
Cl6 1.7861 2.6688 3.6095 2.9221 2.9240 2.8590
H7 2.2096 1.1131 2.0420 3.7288 2.8590 2.8590
Maximum atom distance is 3.7288Å 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 123.809 C2 C1 Cl4 111.907
C2 C1 Cl5 106.294 C2 C1 Cl6 106.294
Cl4 C1 Cl5 111.127 Cl4 C1 Cl6 111.127
Cl5 C1 Cl6 109.873
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.477 O3 C2 H7 124.714

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