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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

B97D3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0332 0.0361 0.0000   -0.0121 0.0309 0.0361
C2 0.9244 -1.2385 0.0000   -0.3373 0.8607 -1.2385
O3 0.5002 -2.3572 0.0000   -0.1825 0.4658 -2.3572
Cl4 -1.6916 -0.3327 0.0000   0.6171 -1.5750 -0.3327
Cl5 0.5002 0.9618 1.4777   1.1933 1.0049 0.9618
Cl6 0.5002 0.9618 -1.4777   -1.5583 -0.0733 0.9618
H7 2.0010 -0.9728 0.0000   -0.7300 1.8631 -0.9728
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5552 2.4384 1.7638 1.8051 1.8051 2.2113
C2 1.5552 1.1964 2.7684 2.6841 2.6841 1.1089
O3 2.4384 1.1964 2.9837 3.6330 3.6330 2.0418
Cl4 1.7638 2.7684 2.9837 2.9433 2.9433 3.7477
Cl5 1.8051 2.6841 3.6330 2.9433 2.9553 2.8598
Cl6 1.8051 2.6841 3.6330 2.9433 2.9553 2.8598
H7 2.2113 1.1089 2.0418 3.7477 2.8598 2.8598
Maximum atom distance is 3.7477Å 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 124.560 C2 C1 Cl4 112.210
C2 C1 Cl5 105.893 C2 C1 Cl6 105.893
Cl4 C1 Cl5 111.182 Cl4 C1 Cl6 111.182
Cl5 C1 Cl6 110.230
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.051 O3 C2 H7 124.389

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