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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0554 0.0179 0.0000   -0.0203 0.0516 0.0179
C2 0.9390 -1.2368 0.0000   -0.3440 0.8737 -1.2368
O3 0.5084 -2.3748 0.0000   -0.1862 0.4730 -2.3748
Cl4 -1.7247 -0.4015 0.0000   0.6318 -1.6048 -0.4015
Cl5 0.5084 1.0029 1.5203   1.2284 1.0300 1.0029
Cl6 0.5084 1.0029 -1.5203   -1.6009 -0.0839 1.0029
H7 2.0028 -0.9602 0.0000   -0.7337 1.8636 -0.9602
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5345 2.4352 1.8289 1.8673 1.8673 2.1792
C2 1.5345 1.2168 2.7916 2.7409 2.7409 1.0992
O3 2.4352 1.2168 2.9800 3.7040 3.7040 2.0578
Cl4 1.8289 2.7916 2.9800 3.0447 3.0447 3.7692
Cl5 1.8673 2.7409 3.7040 3.0447 3.0407 2.8980
Cl6 1.8673 2.7409 3.7040 3.0447 3.0407 2.8980
H7 2.1792 1.0992 2.0578 3.7692 2.8980 2.8980
Maximum atom distance is 3.7692Å 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 124.120 C2 C1 Cl4 111.898
C2 C1 Cl5 106.955 C2 C1 Cl6 106.955
Cl4 C1 Cl5 110.919 Cl4 C1 Cl6 110.919
Cl5 C1 Cl6 109.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.581 O3 C2 H7 125.299

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