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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

TPSSh/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0378 0.0484 0.0000   -0.0139 0.0351 0.0484
C2 0.9270 -1.2294 0.0000   -0.3411 0.8619 -1.2294
O3 0.4955 -2.3480 0.0000   -0.1824 0.4607 -2.3480
Cl4 -1.6826 -0.3548 0.0000   0.6192 -1.5645 -0.3548
Cl5 0.4955 0.9670 1.4726   1.1869 1.0027 0.9670
Cl6 0.4955 0.9670 -1.4726   -1.5516 -0.0812 0.9670
H7 2.0036 -0.9755 0.0000   -0.7374 1.8630 -0.9755
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5567 2.4398 1.7670 1.7949 1.7949 2.2165
C2 1.5567 1.1989 2.7522 2.6793 2.6793 1.1062
O3 2.4398 1.1989 2.9525 3.6274 3.6274 2.0392
Cl4 1.7670 2.7522 2.9525 2.9428 2.9428 3.7381
Cl5 1.7949 2.6793 3.6274 2.9428 2.9452 2.8664
Cl6 1.7949 2.6793 3.6274 2.9428 2.9452 2.8664
H7 2.2165 1.1062 2.0392 3.7381 2.8664 2.8664
Maximum atom distance is 3.7381Å 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 124.078 C2 C1 Cl4 111.640
C2 C1 Cl5 105.926 C2 C1 Cl6 105.926
Cl4 C1 Cl5 111.412 Cl4 C1 Cl6 111.412
Cl5 C1 Cl6 110.255
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.563 O3 C2 H7 124.359

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