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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

B97D3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0356 0.0392 0.0000   -0.0129 0.0332 0.0392
C2 0.9298 -1.2406 0.0000   -0.3365 0.8668 -1.2406
O3 0.4998 -2.3651 0.0000   -0.1809 0.4660 -2.3651
Cl4 -1.6939 -0.3454 0.0000   0.6130 -1.5791 -0.3454
Cl5 0.4998 0.9700 1.4844   1.2029 1.0031 0.9700
Cl6 0.4998 0.9700 -1.4844   -1.5647 -0.0712 0.9700
H7 2.0102 -0.9783 0.0000   -0.7274 1.8740 -0.9783
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5613 2.4487 1.7717 1.8126 1.8126 2.2214
C2 1.5613 1.2039 2.7722 2.6973 2.6973 1.1118
O3 2.4487 1.2039 2.9819 3.6505 3.6505 2.0505
Cl4 1.7717 2.7722 2.9819 2.9574 2.9574 3.7578
Cl5 1.8126 2.6973 3.6505 2.9574 2.9688 2.8776
Cl6 1.8126 2.6973 3.6505 2.9574 2.9688 2.8776
H7 2.2214 1.1118 2.0505 3.7578 2.8776 2.8776
Maximum atom distance is 3.7578Å 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 124.538 C2 C1 Cl4 111.672
C2 C1 Cl5 105.888 C2 C1 Cl6 105.888
Cl4 C1 Cl5 111.336 Cl4 C1 Cl6 111.336
Cl5 C1 Cl6 110.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.069 O3 C2 H7 124.394

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