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Geometry for C6H4Cl2 (1,4-dichlorobenzene) 1AG D2H

1910171554
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3965   1.3965 0.0000 0.0000
C2 0.0000 0.0000 -1.3965   -1.3965 0.0000 0.0000
C3 0.0000 1.2430 0.7116   0.7116 1.2430 0.0000
C4 0.0000 -1.2430 0.7116   0.7116 -1.2430 0.0000
C5 0.0000 -1.2430 -0.7116   -0.7116 -1.2430 0.0000
C6 0.0000 1.2430 -0.7116   -0.7116 1.2430 0.0000
Cl7 0.0000 0.0000 3.2308   3.2308 0.0000 0.0000
Cl8 0.0000 0.0000 -3.2308   -3.2308 0.0000 0.0000
H9 0.0000 2.1822 1.2645   1.2645 2.1822 0.0000
H10 0.0000 -2.1822 1.2645   1.2645 -2.1822 0.0000
H11 0.0000 -2.1822 -1.2645   -1.2645 -2.1822 0.0000
H12 0.0000 2.1822 -1.2645   -1.2645 2.1822 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7931 1.4192 1.4192 2.4473 2.4473 1.8342 4.6273 2.1862 2.1862 3.4414 3.4414
C2 2.7931 2.4473 2.4473 1.4192 1.4192 4.6273 1.8342 3.4414 3.4414 2.1862 2.1862
C3 1.4192 2.4473 2.4859 2.8645 1.4232 2.8091 4.1337 1.0899 3.4695 3.9543 2.1879
C4 1.4192 2.4473 2.4859 1.4232 2.8645 2.8091 4.1337 3.4695 1.0899 2.1879 3.9543
C5 2.4473 1.4192 2.8645 1.4232 2.4859 4.1337 2.8091 3.9543 2.1879 1.0899 3.4695
C6 2.4473 1.4192 1.4232 2.8645 2.4859 4.1337 2.8091 2.1879 3.9543 3.4695 1.0899
Cl7 1.8342 4.6273 2.8091 2.8091 4.1337 4.1337 6.4615 2.9374 2.9374 4.9969 4.9969
Cl8 4.6273 1.8342 4.1337 4.1337 2.8091 2.8091 6.4615 4.9969 4.9969 2.9374 2.9374
H9 2.1862 3.4414 1.0899 3.4695 3.9543 2.1879 2.9374 4.9969 4.3644 5.0442 2.5290
H10 2.1862 3.4414 3.4695 1.0899 2.1879 3.9543 2.9374 4.9969 4.3644 2.5290 5.0442
H11 3.4414 2.1862 3.9543 2.1879 1.0899 3.4695 4.9969 2.9374 5.0442 2.5290 4.3644
H12 3.4414 2.1862 2.1879 3.9543 3.4695 1.0899 4.9969 2.9374 2.5290 5.0442 4.3644
Maximum atom distance is 6.4615Å between atoms Cl7 and Cl8.
picture of 1,4-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 118.857 C1 C4 C5 118.857
C2 C5 C4 118.857 C2 C6 C3 118.857
C3 C1 C4 122.287 C3 C1 Cl7 118.857
C4 C1 Cl7 118.857 C5 C2 C6 122.287
C5 C2 Cl8 118.857 C6 C2 Cl8 118.857
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.659 C1 C4 H10 120.659
C2 C5 H11 120.659 C2 C6 H12 120.659
C3 C6 H12 120.484 C4 C5 H11 120.484
C5 C4 H10 120.484 C6 C3 H9 120.484

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