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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

B3LYP/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0391 0.0397 0.0000   -0.0155 0.0358 0.0397
C2 0.9362 -1.2433 0.0000   -0.3727 0.8588 -1.2433
O3 0.5013 -2.3666 0.0000   -0.1996 0.4599 -2.3666
Cl4 -1.7014 -0.3492 0.0000   0.6773 -1.5608 -0.3492
Cl5 0.5013 0.9731 1.4866   1.1641 1.0517 0.9731
Cl6 0.5013 0.9731 -1.4866   -1.5633 -0.1319 0.9731
H7 2.0161 -0.9938 0.0000   -0.8026 1.8494 -0.9938
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5656 2.4503 1.7834 1.8151 1.8151 2.2309
C2 1.5656 1.2045 2.7851 2.7040 2.7040 1.1083
O3 2.4503 1.2045 2.9869 3.6556 3.6556 2.0442
Cl4 1.7834 2.7851 2.9869 2.9682 2.9682 3.7729
Cl5 1.8151 2.7040 3.6556 2.9682 2.9731 2.8936
Cl6 1.8151 2.7040 3.6556 2.9682 2.9731 2.8936
H7 2.2309 1.1083 2.0442 3.7729 2.8936 2.8936
Maximum atom distance is 3.7729Å 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 123.872 C2 C1 Cl4 112.366
C2 C1 Cl5 105.989 C2 C1 Cl6 105.989
Cl4 C1 Cl5 111.143 Cl4 C1 Cl6 111.143
Cl5 C1 Cl6 109.966
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.951 O3 C2 H7 124.177

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