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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0749   2.0749 0.0000 0.0000
C2 0.0000 1.2125 1.3892   1.3892 0.0000 1.2125
C3 0.0000 -1.2125 1.3892   1.3892 0.0000 -1.2125
C4 0.0000 1.1952 -0.0035   -0.0035 0.0000 1.1952
C5 0.0000 -1.1952 -0.0035   -0.0035 0.0000 -1.1952
C6 0.0000 0.0000 -0.7182   -0.7182 0.0000 0.0000
Cl7 0.0000 2.7022 -0.8815   -0.8815 0.0000 2.7022
Cl8 0.0000 -2.7022 -0.8815   -0.8815 0.0000 -2.7022
H9 0.0000 0.0000 3.1613   3.1613 0.0000 0.0000
H10 0.0000 2.1572 1.9222   1.9222 0.0000 2.1572
H11 0.0000 -2.1572 1.9222   1.9222 0.0000 -2.1572
H12 0.0000 0.0000 -1.8021   -1.8021 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3929 1.3929 2.3975 2.3975 2.7931 4.0053 4.0053 1.0865 2.1626 2.1626 3.8770
C2 1.3929 2.4249 1.3927 2.7814 2.4313 2.7157 4.5255 2.1472 1.0848 3.4116 3.4138
C3 1.3929 2.4249 2.7814 1.3927 2.4313 4.5255 2.7157 2.1472 3.4116 1.0848 3.4138
C4 2.3975 1.3927 2.7814 2.3905 1.3927 1.7441 3.9951 3.3830 2.1526 3.8662 2.1596
C5 2.3975 2.7814 1.3927 2.3905 1.3927 3.9951 1.7441 3.3830 3.8662 2.1526 2.1596
C6 2.7931 2.4313 2.4313 1.3927 1.3927 2.7071 2.7071 3.8796 3.4096 3.4096 1.0839
Cl7 4.0053 2.7157 4.5255 1.7441 3.9951 2.7071 5.4044 4.8628 2.8562 5.6102 2.8547
Cl8 4.0053 4.5255 2.7157 3.9951 1.7441 2.7071 5.4044 4.8628 5.6102 2.8562 2.8547
H9 1.0865 2.1472 2.1472 3.3830 3.3830 3.8796 4.8628 4.8628 2.4878 2.4878 4.9634
H10 2.1626 1.0848 3.4116 2.1526 3.8662 3.4096 2.8562 5.6102 2.4878 4.3145 4.3040
H11 2.1626 3.4116 1.0848 3.8662 2.1526 3.4096 5.6102 2.8562 2.4878 4.3145 4.3040
H12 3.8770 3.4138 3.4138 2.1596 2.1596 1.0839 2.8547 2.8547 4.9634 4.3040 4.3040
Maximum atom distance is 5.6102Å 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 118.782 C1 C3 C5 118.782
C2 C1 C3 121.020 C2 C4 C6 121.589
C2 C4 Cl7 119.520 C3 C5 C6 121.589
C3 C5 Cl8 119.520 C4 C6 C5 118.238
C6 C4 Cl7 118.891 C6 C5 Cl8 118.891
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.078 C1 C3 H11 121.078
C2 C1 H9 119.490 C3 C1 H9 119.490
C4 C2 H10 120.141 C4 C6 H12 120.881
C5 C3 H11 120.141 C5 C6 H12 120.881

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