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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

mPW1PW91/6-31G(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3770   1.3770 0.0000 0.0000
C2 0.0000 0.0000 -1.3770   -1.3770 0.0000 0.0000
C3 0.0000 1.2083 0.6937   0.6937 1.2083 0.0000
C4 0.0000 -1.2083 0.6937   0.6937 -1.2083 0.0000
C5 0.0000 -1.2083 -0.6937   -0.6937 -1.2083 0.0000
C6 0.0000 1.2083 -0.6937   -0.6937 1.2083 0.0000
Cl7 0.0000 0.0000 3.1099   3.1099 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1099   -3.1099 0.0000 0.0000
H9 0.0000 2.1412 1.2428   1.2428 2.1412 0.0000
H10 0.0000 -2.1412 1.2428   1.2428 -2.1412 0.0000
H11 0.0000 -2.1412 -1.2428   -1.2428 -2.1412 0.0000
H12 0.0000 2.1412 -1.2428   -1.2428 2.1412 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7540 1.3881 1.3881 2.3975 2.3975 1.7328 4.4869 2.1454 2.1454 3.3835 3.3835
C2 2.7540 2.3975 2.3975 1.3881 1.3881 4.4869 1.7328 3.3835 3.3835 2.1454 2.1454
C3 1.3881 2.3975 2.4167 2.7866 1.3875 2.7014 3.9909 1.0824 3.3942 3.8690 2.1495
C4 1.3881 2.3975 2.4167 1.3875 2.7866 2.7014 3.9909 3.3942 1.0824 2.1495 3.8690
C5 2.3975 1.3881 2.7866 1.3875 2.4167 3.9909 2.7014 3.8690 2.1495 1.0824 3.3942
C6 2.3975 1.3881 1.3875 2.7866 2.4167 3.9909 2.7014 2.1495 3.8690 3.3942 1.0824
Cl7 1.7328 4.4869 2.7014 2.7014 3.9909 3.9909 6.2197 2.8409 2.8409 4.8508 4.8508
Cl8 4.4869 1.7328 3.9909 3.9909 2.7014 2.7014 6.2197 4.8508 4.8508 2.8409 2.8409
H9 2.1454 3.3835 1.0824 3.3942 3.8690 2.1495 2.8409 4.8508 4.2824 4.9514 2.4855
H10 2.1454 3.3835 3.3942 1.0824 2.1495 3.8690 2.8409 4.8508 4.2824 2.4855 4.9514
H11 3.3835 2.1454 3.8690 2.1495 1.0824 3.3942 4.8508 2.8409 4.9514 2.4855 4.2824
H12 3.3835 2.1454 2.1495 3.8690 3.3942 1.0824 4.8508 2.8409 2.4855 4.9514 4.2824
Maximum atom distance is 6.2197Å 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 119.487 C1 C4 C5 119.487
C2 C5 C4 119.487 C2 C6 C3 119.487
C3 C1 C4 121.026 C3 C1 Cl7 119.487
C4 C1 Cl7 119.487 C5 C2 C6 121.026
C5 C2 Cl8 119.487 C6 C2 Cl8 119.487
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.034 C1 C4 H10 120.034
C2 C5 H11 120.034 C2 C6 H12 120.034
C3 C6 H12 120.479 C4 C5 H11 120.479
C5 C4 H10 120.479 C6 C3 H9 120.479

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