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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

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0333 0.0387 0.0000   -0.0136 0.0304 0.0387
C2 0.9294 -1.2392 0.0000   -0.3808 0.8478 -1.2392
O3 0.5013 -2.3662 0.0000   -0.2054 0.4573 -2.3662
Cl4 -1.6965 -0.3404 0.0000   0.6951 -1.5475 -0.3404
Cl5 0.5013 0.9676 1.4845   1.1488 1.0655 0.9676
Cl6 0.5013 0.9676 -1.4845   -1.5596 -0.1510 0.9676
H7 2.0091 -0.9796 0.0000   -0.8232 1.8327 -0.9796
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5607 2.4500 1.7708 1.8126 1.8126 2.2227
C2 1.5607 1.2056 2.7754 2.6939 2.6939 1.1105
O3 2.4500 1.2056 2.9890 3.6494 3.6494 2.0485
Cl4 1.7708 2.7754 2.9890 2.9572 2.9572 3.7603
Cl5 1.8126 2.6939 3.6494 2.9572 2.9690 2.8756
Cl6 1.8126 2.6939 3.6494 2.9572 2.9690 2.8756
H7 2.2227 1.1105 2.0485 3.7603 2.8756 2.8756
Maximum atom distance is 3.7603Å 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 124.595 C2 C1 Cl4 111.901
C2 C1 Cl5 105.756 C2 C1 Cl6 105.756
Cl4 C1 Cl5 111.360 Cl4 C1 Cl6 111.360
Cl5 C1 Cl6 110.430
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.207 O3 C2 H7 124.198

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