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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

MP3=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0420 0.0476 0.0000   -0.0151 0.0392 0.0476
C2 0.9212 -1.2211 0.0000   -0.3318 0.8594 -1.2211
O3 0.4895 -2.3368 0.0000   -0.1763 0.4567 -2.3368
Cl4 -1.6666 -0.3532 0.0000   0.6003 -1.5547 -0.3532
Cl5 0.4895 0.9622 1.4582   1.1840 0.9819 0.9622
Cl6 0.4895 0.9622 -1.4582   -1.5367 -0.0685 0.9622
H7 1.9917 -0.9761 0.0000   -0.7174 1.8580 -0.9761
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5436 2.4261 1.7549 1.7785 1.7785 2.2021
C2 1.5436 1.1964 2.7294 2.6607 2.6607 1.0982
O3 2.4261 1.1964 2.9298 3.6069 3.6069 2.0269
Cl4 1.7549 2.7294 2.9298 2.9164 2.9164 3.7109
Cl5 1.7785 2.6607 3.6069 2.9164 2.9164 2.8530
Cl6 1.7785 2.6607 3.6069 2.9164 2.9164 2.8530
H7 2.2021 1.0982 2.0269 3.7109 2.8530 2.8530
Maximum atom distance is 3.7109Å 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 124.126 C2 C1 Cl4 111.521
C2 C1 Cl5 106.219 C2 C1 Cl6 106.219
Cl4 C1 Cl5 111.251 Cl4 C1 Cl6 111.251
Cl5 C1 Cl6 110.148
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.833 O3 C2 H7 124.041

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