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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

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0392 0.0461 0.0000   -0.0143 0.0365 0.0461
C2 0.9233 -1.2187 0.0000   -0.3365 0.8598 -1.2187
O3 0.4880 -2.3288 0.0000   -0.1778 0.4544 -2.3288
Cl4 -1.6630 -0.3576 0.0000   0.6060 -1.5486 -0.3576
Cl5 0.4880 0.9622 1.4577   1.1796 0.9857 0.9622
Cl6 0.4880 0.9622 -1.4577   -1.5353 -0.0768 0.9622
H7 1.9989 -0.9705 0.0000   -0.7285 1.8614 -0.9705
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5431 2.4170 1.7494 1.7792 1.7792 2.2077
C2 1.5431 1.1925 2.7259 2.6591 2.6591 1.1038
O3 2.4170 1.1925 2.9177 3.5994 3.5994 2.0317
Cl4 1.7494 2.7259 2.9177 2.9144 2.9144 3.7128
Cl5 1.7792 2.6591 3.5994 2.9144 2.9155 2.8536
Cl6 1.7792 2.6591 3.5994 2.9144 2.9155 2.8536
H7 2.2077 1.1038 2.0317 3.7128 2.8536 2.8536
Maximum atom distance is 3.7128Å 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 123.635 C2 C1 Cl4 111.613
C2 C1 Cl5 106.111 C2 C1 Cl6 106.111
Cl4 C1 Cl5 111.360 Cl4 C1 Cl6 111.360
Cl5 C1 Cl6 110.031
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.962 O3 C2 H7 124.403

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