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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

M06-2X/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0791   2.0791 0.0000 0.0000
C2 0.0000 1.2119 1.3890   1.3890 0.0000 1.2119
C3 0.0000 -1.2119 1.3890   1.3890 0.0000 -1.2119
C4 0.0000 1.1962 -0.0032   -0.0032 0.0000 1.1962
C5 0.0000 -1.1962 -0.0032   -0.0032 0.0000 -1.1962
C6 0.0000 0.0000 -0.7150   -0.7150 0.0000 0.0000
Cl7 0.0000 2.7048 -0.8828   -0.8828 0.0000 2.7048
Cl8 0.0000 -2.7048 -0.8828   -0.8828 0.0000 -2.7048
H9 0.0000 0.0000 3.1615   3.1615 0.0000 0.0000
H10 0.0000 2.1555 1.9179   1.9179 0.0000 2.1555
H11 0.0000 -2.1555 1.9179   1.9179 0.0000 -2.1555
H12 0.0000 0.0000 -1.7965   -1.7965 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3947 1.3947 2.4014 2.4014 2.7942 4.0111 4.0111 1.0824 2.1615 2.1615 3.8756
C2 1.3947 2.4238 1.3922 2.7815 2.4281 2.7184 4.5279 2.1472 1.0817 3.4087 3.4082
C3 1.3947 2.4238 2.7815 1.3922 2.4281 4.5279 2.7184 2.1472 3.4087 1.0817 3.4082
C4 2.4014 1.3922 2.7815 2.3924 1.3920 1.7464 3.9990 3.3832 2.1473 3.8632 2.1556
C5 2.4014 2.7815 1.3922 2.3924 1.3920 3.9990 1.7464 3.3832 3.8632 2.1473 2.1556
C6 2.7942 2.4281 2.4281 1.3920 1.3920 2.7100 2.7100 3.8765 3.4027 3.4027 1.0814
Cl7 4.0111 2.7184 4.5279 1.7464 3.9990 2.7100 5.4097 4.8654 2.8540 5.6095 2.8550
Cl8 4.0111 4.5279 2.7184 3.9990 1.7464 2.7100 5.4097 4.8654 5.6095 2.8540 2.8550
H9 1.0824 2.1472 2.1472 3.3832 3.3832 3.8765 4.8654 4.8654 2.4885 2.4885 4.9579
H10 2.1615 1.0817 3.4087 2.1473 3.8632 3.4027 2.8540 5.6095 2.4885 4.3110 4.2945
H11 2.1615 3.4087 1.0817 3.8632 2.1473 3.4027 5.6095 2.8540 2.4885 4.3110 4.2945
H12 3.8756 3.4082 3.4082 2.1556 2.1556 1.0814 2.8550 2.8550 4.9579 4.2945 4.2945
Maximum atom distance is 5.6095Å 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 119.013 C1 C3 C5 119.013
C2 C1 C3 120.679 C2 C4 C6 121.405
C2 C4 Cl7 119.597 C3 C5 C6 121.405
C3 C5 Cl8 119.597 C4 C6 C5 118.485
C6 C4 Cl7 118.998 C6 C5 Cl8 118.998
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.068 C1 C3 H11 121.068
C2 C1 H9 119.660 C3 C1 H9 119.660
C4 C2 H10 119.920 C4 C6 H12 120.757
C5 C3 H11 119.920 C5 C6 H12 120.757

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