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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

B3PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0365 0.0435 0.0000   -0.0132 0.0340 0.0435
C2 0.9241 -1.2256 0.0000   -0.3354 0.8610 -1.2256
O3 0.4939 -2.3430 0.0000   -0.1793 0.4602 -2.3430
Cl4 -1.6770 -0.3460 0.0000   0.6087 -1.5626 -0.3460
Cl5 0.4939 0.9616 1.4663   1.1871 0.9924 0.9616
Cl6 0.4939 0.9616 -1.4663   -1.5456 -0.0720 0.9616
H7 2.0016 -0.9766 0.0000   -0.7265 1.8651 -0.9766
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 Cl5 Cl6 H7
C1 1.5486 2.4299 1.7572 1.7895 1.7895 2.2141
C2 1.5486 1.1974 2.7458 2.6681 2.6681 1.1059
O3 2.4299 1.1974 2.9497 3.6153 3.6153 2.0348
Cl4 1.7572 2.7458 2.9497 2.9279 2.9279 3.7323
Cl5 1.7895 2.6681 3.6153 2.9279 2.9327 2.8601
Cl6 1.7895 2.6681 3.6153 2.9279 2.9327 2.8601
H7 2.2141 1.1059 2.0348 3.7323 2.8601 2.8601
Maximum atom distance is 3.7323Å 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 123.977 C2 C1 Cl4 112.163
C2 C1 Cl5 105.900 C2 C1 Cl6 105.900
Cl4 C1 Cl5 111.282 Cl4 C1 Cl6 111.282
Cl5 C1 Cl6 110.051
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.957 O3 C2 H7 124.066

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