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Geometry for CHCl2CHO (dichloroacetaldehyde)

1910171554

MP4=FULL/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0992 -0.0273 0.5321   0.0984 -0.0196 0.5326
C2 -0.7198 -1.2883 0.1924   -0.6754 -1.3109 0.2007
H3 0.2326 0.0583 1.6223   0.2253 0.0793 1.6224
Cl4 1.7481 -0.2685 -0.1706   1.7568 -0.2092 -0.1633
Cl5 -0.6711 1.4612 -0.0595   -0.7211 1.4366 -0.0733
O6 -1.8283 -1.2759 -0.3156   -1.7820 -1.3409 -0.3106
H7 -0.1913 -2.2331 0.4670   -0.1153 -2.2346 0.4845
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C1 1.5416 1.1017 1.8084 1.7773 2.4481 2.2258
C2 1.5416 2.1829 2.6948 2.7615 1.2195 1.1168
H3 1.1017 2.1829 2.3702 2.3692 3.1278 2.6009
Cl4 1.8084 2.6948 2.3702 2.9760 3.7184 2.8332
Cl5 1.7773 2.7615 2.3692 2.9760 2.9827 3.7624
O6 2.4481 1.2195 3.1278 3.7184 2.9827 2.0515
H7 2.2258 1.1168 2.6009 2.8332 3.7624 2.0515
Maximum atom distance is 3.7624Å between atoms Cl5 and H7.
picture of dichloroacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O6 124.500 C2 C1 Cl4 106.838
C2 C1 Cl5 112.425 Cl4 C1 Cl5 112.182
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.731 C2 C1 H3 110.237
H3 C1 Cl4 106.530 H3 C1 Cl5 108.467
O6 C2 H7 122.768

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