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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

CCD/aug-cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3781   1.3781 0.0000 0.0000
C2 0.0000 0.0000 -1.3781   -1.3781 0.0000 0.0000
C3 0.0000 1.2085 0.6950   0.6950 1.2085 0.0000
C4 0.0000 -1.2085 0.6950   0.6950 -1.2085 0.0000
C5 0.0000 -1.2085 -0.6950   -0.6950 -1.2085 0.0000
C6 0.0000 1.2085 -0.6950   -0.6950 1.2085 0.0000
Cl7 0.0000 0.0000 3.1165   3.1165 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1165   -3.1165 0.0000 0.0000
H9 0.0000 2.1388 1.2432   1.2432 2.1388 0.0000
H10 0.0000 -2.1388 1.2432   1.2432 -2.1388 0.0000
H11 0.0000 -2.1388 -1.2432   -1.2432 -2.1388 0.0000
H12 0.0000 2.1388 -1.2432   -1.2432 2.1388 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7563 1.3882 1.3882 2.3996 2.3996 1.7383 4.4946 2.1430 2.1430 3.3832 3.3832
C2 2.7563 2.3996 2.3996 1.3882 1.3882 4.4946 1.7383 3.3832 3.3832 2.1430 2.1430
C3 1.3882 2.3996 2.4169 2.7881 1.3900 2.7063 3.9984 1.0798 3.3918 3.8679 2.1499
C4 1.3882 2.3996 2.4169 1.3900 2.7881 2.7063 3.9984 3.3918 1.0798 2.1499 3.8679
C5 2.3996 1.3882 2.7881 1.3900 2.4169 3.9984 2.7063 3.8679 2.1499 1.0798 3.3918
C6 2.3996 1.3882 1.3900 2.7881 2.4169 3.9984 2.7063 2.1499 3.8679 3.3918 1.0798
Cl7 1.7383 4.4946 2.7063 2.7063 3.9984 3.9984 6.2330 2.8432 2.8432 4.8560 4.8560
Cl8 4.4946 1.7383 3.9984 3.9984 2.7063 2.7063 6.2330 4.8560 4.8560 2.8432 2.8432
H9 2.1430 3.3832 1.0798 3.3918 3.8679 2.1499 2.8432 4.8560 4.2775 4.9477 2.4864
H10 2.1430 3.3832 3.3918 1.0798 2.1499 3.8679 2.8432 4.8560 4.2775 2.4864 4.9477
H11 3.3832 2.1430 3.8679 2.1499 1.0798 3.3918 4.8560 2.8432 4.9477 2.4864 4.2775
H12 3.3832 2.1430 2.1499 3.8679 3.3918 1.0798 4.8560 2.8432 2.4864 4.9477 4.2775
Maximum atom distance is 6.2330Å 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 119.480 C1 C4 C5 119.480
C2 C5 C4 119.480 C2 C6 C3 119.480
C3 C1 C4 121.040 C3 C1 Cl7 119.480
C4 C1 Cl7 119.480 C5 C2 C6 121.040
C5 C2 Cl8 119.480 C6 C2 Cl8 119.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.010 C1 C4 H10 120.010
C2 C5 H11 120.010 C2 C6 H12 120.010
C3 C6 H12 120.510 C4 C5 H11 120.510
C5 C4 H10 120.510 C6 C3 H9 120.510

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