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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

MP2/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0390 0.0458 0.0000   -0.0138 0.0365 0.0458
C2 0.9204 -1.2190 0.0000   -0.3253 0.8610 -1.2190
O3 0.4889 -2.3393 0.0000   -0.1728 0.4573 -2.3393
Cl4 -1.6636 -0.3456 0.0000   0.5880 -1.5562 -0.3456
Cl5 0.4889 0.9586 1.4537   1.1871 0.9711 0.9586
Cl6 0.4889 0.9586 -1.4537   -1.5327 -0.0565 0.9586
H7 1.9920 -0.9655 0.0000   -0.7041 1.8634 -0.9655
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5417 2.4271 1.7469 1.7745 1.7745 2.1993
C2 1.5417 1.2005 2.7276 2.6537 2.6537 1.1012
O3 2.4271 1.2005 2.9339 3.6041 3.6041 2.0364
Cl4 1.7469 2.7276 2.9339 2.9064 2.9064 3.7078
Cl5 1.7745 2.6537 3.6041 2.9064 2.9074 2.8417
Cl6 1.7745 2.6537 3.6041 2.9064 2.9074 2.8417
H7 2.1993 1.1012 2.0364 3.7078 2.8417 2.8417
Maximum atom distance is 3.7078Å 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 124.056 C2 C1 Cl4 111.928
C2 C1 Cl5 106.087 C2 C1 Cl6 106.087
Cl4 C1 Cl5 111.242 Cl4 C1 Cl6 111.242
Cl5 C1 Cl6 110.010
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.560 O3 C2 H7 124.384

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