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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

M06-2X/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0587 0.0243 0.0000   -0.0212 0.0548 0.0243
C2 0.9402 -1.2292 0.0000   -0.3399 0.8766 -1.2292
O3 0.4972 -2.3584 0.0000   -0.1797 0.4635 -2.3584
Cl4 -1.6988 -0.4100 0.0000   0.6142 -1.5839 -0.4100
Cl5 0.4972 1.0010 1.4971   1.2161 1.0048 1.0010
Cl6 0.4972 1.0010 -1.4971   -1.5756 -0.0777 1.0010
H7 2.0052 -0.9662 0.0000   -0.7249 1.8695 -0.9662
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5324 2.4226 1.8104 1.8405 1.8405 2.1839
C2 1.5324 1.2129 2.7632 2.7224 2.7224 1.0970
O3 2.4226 1.2129 2.9357 3.6778 3.6778 2.0523
Cl4 1.8104 2.7632 2.9357 3.0090 3.0090 3.7455
Cl5 1.8405 2.7224 3.6778 3.0090 2.9942 2.8957
Cl6 1.8405 2.7224 3.6778 3.0090 2.9942 2.8957
H7 2.1839 1.0970 2.0523 3.7455 2.8957 2.8957
Maximum atom distance is 3.7455Å 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 123.464 C2 C1 Cl4 111.236
C2 C1 Cl5 107.282 C2 C1 Cl6 107.282
Cl4 C1 Cl5 111.010 Cl4 C1 Cl6 111.010
Cl5 C1 Cl6 108.863
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.243 O3 C2 H7 125.293

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