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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

B2PLYP/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 2.0772   2.0772 0.0000 0.0000
C2 0.0000 1.2130 1.3902   1.3902 0.0000 1.2130
C3 0.0000 -1.2130 1.3902   1.3902 0.0000 -1.2130
C4 0.0000 1.1955 -0.0024   -0.0024 0.0000 1.1955
C5 0.0000 -1.1955 -0.0024   -0.0024 0.0000 -1.1955
C6 0.0000 0.0000 -0.7168   -0.7168 0.0000 0.0000
Cl7 0.0000 2.7058 -0.8830   -0.8830 0.0000 2.7058
Cl8 0.0000 -2.7058 -0.8830   -0.8830 0.0000 -2.7058
H9 0.0000 0.0000 3.1611   3.1611 0.0000 0.0000
H10 0.0000 2.1560 1.9214   1.9214 0.0000 2.1560
H11 0.0000 -2.1560 1.9214   1.9214 0.0000 -2.1560
H12 0.0000 0.0000 -1.7983   -1.7983 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3940 1.3940 2.3987 2.3987 2.7940 4.0106 4.0106 1.0839 2.1616 2.1616 3.8755
C2 1.3940 2.4260 1.3927 2.7821 2.4312 2.7196 4.5304 2.1465 1.0823 3.4106 3.4115
C3 1.3940 2.4260 2.7821 1.3927 2.4312 4.5304 2.7196 2.1465 3.4106 1.0823 3.4115
C4 2.3987 1.3927 2.7821 2.3910 1.3927 1.7484 3.9995 3.3818 2.1502 3.8643 2.1575
C5 2.3987 2.7821 1.3927 2.3910 1.3927 3.9995 1.7484 3.3818 3.8643 2.1502 2.1575
C6 2.7940 2.4312 2.4312 1.3927 1.3927 2.7109 2.7109 3.8779 3.4071 3.4071 1.0815
Cl7 4.0106 2.7196 4.5304 1.7484 3.9995 2.7109 5.4117 4.8659 2.8578 5.6127 2.8565
Cl8 4.0106 4.5304 2.7196 3.9995 1.7484 2.7109 5.4117 4.8659 5.6127 2.8578 2.8565
H9 1.0839 2.1465 2.1465 3.3818 3.3818 3.8779 4.8659 4.8659 2.4870 2.4870 4.9594
H10 2.1616 1.0823 3.4106 2.1502 3.8643 3.4071 2.8578 5.6127 2.4870 4.3120 4.2993
H11 2.1616 3.4106 1.0823 3.8643 2.1502 3.4071 5.6127 2.8578 2.4870 4.3120 4.2993
H12 3.8755 3.4115 3.4115 2.1575 2.1575 1.0815 2.8565 2.8565 4.9594 4.2993 4.2993
Maximum atom distance is 5.6127Å 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 118.805 C1 C3 C5 118.805
C2 C1 C3 120.948 C2 C4 C6 121.583
C2 C4 Cl7 119.524 C3 C5 C6 121.583
C3 C5 Cl8 119.524 C4 C6 C5 118.275
C6 C4 Cl7 118.893 C6 C5 Cl8 118.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.083 C1 C3 H11 121.083
C2 C1 H9 119.526 C3 C1 H9 119.526
C4 C2 H10 120.112 C4 C6 H12 120.862
C5 C3 H11 120.112 C5 C6 H12 120.862

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