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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 1.4007   1.4007 0.0000 0.0000
C2 0.0000 0.0000 -1.4007   -1.4007 0.0000 0.0000
C3 0.0000 1.2355 0.7081   0.7081 1.2355 0.0000
C4 0.0000 -1.2355 0.7081   0.7081 -1.2355 0.0000
C5 0.0000 -1.2355 -0.7081   -0.7081 -1.2355 0.0000
C6 0.0000 1.2355 -0.7081   -0.7081 1.2355 0.0000
Cl7 0.0000 0.0000 3.1723   3.1723 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1723   -3.1723 0.0000 0.0000
H9 0.0000 2.1772 1.2607   1.2607 2.1772 0.0000
H10 0.0000 -2.1772 1.2607   1.2607 -2.1772 0.0000
H11 0.0000 -2.1772 -1.2607   -1.2607 -2.1772 0.0000
H12 0.0000 2.1772 -1.2607   -1.2607 2.1772 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.8014 1.4164 1.4164 2.4440 2.4440 1.7716 4.5730 2.1817 2.1817 3.4385 3.4385
C2 2.8014 2.4440 2.4440 1.4164 1.4164 4.5730 1.7716 3.4385 3.4385 2.1817 2.1817
C3 1.4164 2.4440 2.4709 2.8479 1.4161 2.7566 4.0723 1.0919 3.4571 3.9398 2.1824
C4 1.4164 2.4440 2.4709 1.4161 2.8479 2.7566 4.0723 3.4571 1.0919 2.1824 3.9398
C5 2.4440 1.4164 2.8479 1.4161 2.4709 4.0723 2.7566 3.9398 2.1824 1.0919 3.4571
C6 2.4440 1.4164 1.4161 2.8479 2.4709 4.0723 2.7566 2.1824 3.9398 3.4571 1.0919
Cl7 1.7716 4.5730 2.7566 2.7566 4.0723 4.0723 6.3446 2.8973 2.8973 4.9388 4.9388
Cl8 4.5730 1.7716 4.0723 4.0723 2.7566 2.7566 6.3446 4.9388 4.9388 2.8973 2.8973
H9 2.1817 3.4385 1.0919 3.4571 3.9398 2.1824 2.8973 4.9388 4.3543 5.0316 2.5214
H10 2.1817 3.4385 3.4571 1.0919 2.1824 3.9398 2.8973 4.9388 4.3543 2.5214 5.0316
H11 3.4385 2.1817 3.9398 2.1824 1.0919 3.4571 4.9388 2.8973 5.0316 2.5214 4.3543
H12 3.4385 2.1817 2.1824 3.9398 3.4571 1.0919 4.9388 2.8973 2.5214 5.0316 4.3543
Maximum atom distance is 6.3446Å 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 119.277 C1 C4 C5 119.277
C2 C5 C4 119.277 C2 C6 C3 119.277
C3 C1 C4 121.447 C3 C1 Cl7 119.277
C4 C1 Cl7 119.277 C5 C2 C6 121.447
C5 C2 Cl8 119.277 C6 C2 Cl8 119.277
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.316 C1 C4 H10 120.316
C2 C5 H11 120.316 C2 C6 H12 120.316
C3 C6 H12 120.407 C4 C5 H11 120.407
C5 C4 H10 120.407 C6 C3 H9 120.407

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