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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

B2PLYP=FULLultrafine/6-311G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3828   1.3828 0.0000 0.0000
C2 0.0000 0.0000 -1.3828   -1.3828 0.0000 0.0000
C3 0.0000 1.2114 0.6965   0.6965 1.2114 0.0000
C4 0.0000 -1.2114 0.6965   0.6965 -1.2114 0.0000
C5 0.0000 -1.2114 -0.6965   -0.6965 -1.2114 0.0000
C6 0.0000 1.2114 -0.6965   -0.6965 1.2114 0.0000
Cl7 0.0000 0.0000 3.1306   3.1306 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1306   -3.1306 0.0000 0.0000
H9 0.0000 2.1450 1.2431   1.2431 2.1450 0.0000
H10 0.0000 -2.1450 1.2431   1.2431 -2.1450 0.0000
H11 0.0000 -2.1450 -1.2431   -1.2431 -2.1450 0.0000
H12 0.0000 2.1450 -1.2431   -1.2431 2.1450 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7656 1.3923 1.3923 2.4064 2.4064 1.7478 4.5134 2.1495 2.1495 3.3906 3.3906
C2 2.7656 2.4064 2.4064 1.3923 1.3923 4.5134 1.7478 3.3906 3.3906 2.1495 2.1495
C3 1.3923 2.4064 2.4227 2.7946 1.3930 2.7188 4.0142 1.0818 3.4005 3.8764 2.1526
C4 1.3923 2.4064 2.4227 1.3930 2.7946 2.7188 4.0142 3.4005 1.0818 2.1526 3.8764
C5 2.4064 1.3923 2.7946 1.3930 2.4227 4.0142 2.7188 3.8764 2.1526 1.0818 3.4005
C6 2.4064 1.3923 1.3930 2.7946 2.4227 4.0142 2.7188 2.1526 3.8764 3.4005 1.0818
Cl7 1.7478 4.5134 2.7188 2.7188 4.0142 4.0142 6.2611 2.8572 2.8572 4.8713 4.8713
Cl8 4.5134 1.7478 4.0142 4.0142 2.7188 2.7188 6.2611 4.8713 4.8713 2.8572 2.8572
H9 2.1495 3.3906 1.0818 3.4005 3.8764 2.1526 2.8572 4.8713 4.2899 4.9583 2.4862
H10 2.1495 3.3906 3.4005 1.0818 2.1526 3.8764 2.8572 4.8713 4.2899 2.4862 4.9583
H11 3.3906 2.1495 3.8764 2.1526 1.0818 3.4005 4.8713 2.8572 4.9583 2.4862 4.2899
H12 3.3906 2.1495 2.1526 3.8764 3.4005 1.0818 4.8713 2.8572 2.4862 4.9583 4.2899
Maximum atom distance is 6.2611Å 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 119.534 C1 C4 C5 119.534
C2 C5 C4 119.534 C2 C6 C3 119.534
C3 C1 C4 120.931 C3 C1 Cl7 119.534
C4 C1 Cl7 119.534 C5 C2 C6 120.931
C5 C2 Cl8 119.534 C6 C2 Cl8 119.534
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.117 C1 C4 H10 120.117
C2 C5 H11 120.117 C2 C6 H12 120.117
C3 C6 H12 120.348 C4 C5 H11 120.348
C5 C4 H10 120.348 C6 C3 H9 120.348

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