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Geometry for C6H4Cl2 (1,3-dichlorobenzene) 1A1 C2V

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

CISD/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0643   2.0643 0.0000 0.0000
C2 0.0000 1.2056 1.3806   1.3806 0.0000 1.2056
C3 0.0000 -1.2056 1.3806   1.3806 0.0000 -1.2056
C4 0.0000 1.1896 -0.0037   -0.0037 0.0000 1.1896
C5 0.0000 -1.1896 -0.0037   -0.0037 0.0000 -1.1896
C6 0.0000 0.0000 -0.7116   -0.7116 0.0000 0.0000
Cl7 0.0000 2.6869 -0.8769   -0.8769 0.0000 2.6869
Cl8 0.0000 -2.6869 -0.8769   -0.8769 0.0000 -2.6869
H9 0.0000 0.0000 3.1425   3.1425 0.0000 0.0000
H10 0.0000 2.1433 1.9094   1.9094 0.0000 2.1433
H11 0.0000 -2.1433 1.9094   1.9094 0.0000 -2.1433
H12 0.0000 0.0000 -1.7873   -1.7873 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3860 1.3860 2.3858 2.3858 2.7760 3.9837 3.9837 1.0781 2.1489 2.1489 3.8517
C2 1.3860 2.4113 1.3844 2.7664 2.4147 2.7000 4.4998 2.1349 1.0765 3.3905 3.3896
C3 1.3860 2.4113 2.7664 1.3844 2.4147 4.4998 2.7000 2.1349 3.3905 1.0765 3.3896
C4 2.3858 1.3844 2.7664 2.3791 1.3843 1.7333 3.9736 3.3635 2.1377 3.8429 2.1439
C5 2.3858 2.7664 1.3844 2.3791 1.3843 3.9736 1.7333 3.3635 3.8429 2.1377 2.1439
C6 2.7760 2.4147 2.4147 1.3843 1.3843 2.6920 2.6920 3.8541 3.3858 3.3858 1.0757
Cl7 3.9837 2.7000 4.4998 1.7333 3.9736 2.6920 5.3738 4.8347 2.8388 5.5763 2.8370
Cl8 3.9837 4.4998 2.7000 3.9736 1.7333 2.6920 5.3738 4.8347 5.5763 2.8388 2.8370
H9 1.0781 2.1349 2.1349 3.3635 3.3635 3.8541 4.8347 4.8347 2.4727 2.4727 4.9298
H10 2.1489 1.0765 3.3905 2.1377 3.8429 3.3858 2.8388 5.5763 2.4727 4.2867 4.2732
H11 2.1489 3.3905 1.0765 3.8429 2.1377 3.3858 5.5763 2.8388 2.4727 4.2867 4.2732
H12 3.8517 3.3896 3.3896 2.1439 2.1439 1.0757 2.8370 2.8370 4.9298 4.2732 4.2732
Maximum atom distance is 5.5763Å between atoms Cl7 and H11.
picture of 1,3-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 118.894 C1 C3 C5 118.894
C2 C1 C3 120.881 C2 C4 C6 121.423
C2 C4 Cl7 119.583 C3 C5 C6 121.423
C3 C5 Cl8 119.583 C4 C6 C5 118.484
C6 C4 Cl7 118.994 C6 C5 Cl8 118.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.019 C1 C3 H11 121.019
C2 C1 H9 119.560 C3 C1 H9 119.560
C4 C2 H10 120.087 C4 C6 H12 120.758
C5 C3 H11 120.087 C5 C6 H12 120.758

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