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Geometry for C6H4Cl2 (1,2-dichlorobenzene) 1A1 C2V

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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7061 -0.0052   -0.0052 0.7061 0.0000
C2 0.0000 -0.7061 -0.0052   -0.0052 -0.7061 0.0000
C3 0.0000 1.4153 1.2161   1.2161 1.4153 0.0000
C4 0.0000 -1.4153 1.2161   1.2161 -1.4153 0.0000
C5 0.0000 0.7069 2.4379   2.4379 0.7069 0.0000
C6 0.0000 -0.7069 2.4379   2.4379 -0.7069 0.0000
Cl7 0.0000 1.6591 -1.5569   -1.5569 1.6591 0.0000
Cl8 0.0000 -1.6591 -1.5569   -1.5569 -1.6591 0.0000
H9 0.0000 2.5006 1.1989   1.1989 2.5006 0.0000
H10 0.0000 -2.5006 1.1989   1.1989 -2.5006 0.0000
H11 0.0000 1.2574 3.3751   3.3751 1.2574 0.0000
H12 0.0000 -1.2574 3.3751   3.3751 -1.2574 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4122 1.4123 2.4478 2.4431 2.8223 1.8210 2.8288 2.1610 3.4253 3.4250 3.9092
C2 1.4122 2.4478 1.4123 2.8223 2.4431 2.8288 1.8210 3.4253 2.1610 3.9092 3.4250
C3 1.4123 2.4478 2.8306 1.4123 2.4488 2.7837 4.1402 1.0855 3.9160 2.1648 3.4358
C4 2.4478 1.4123 2.8306 2.4488 1.4123 4.1402 2.7837 3.9160 1.0855 3.4358 2.1648
C5 2.4431 2.8223 1.4123 2.4488 1.4138 4.1068 4.6429 2.1801 3.4386 1.0869 2.1764
C6 2.8223 2.4431 2.4488 1.4123 1.4138 4.6429 4.1068 3.4386 2.1801 2.1764 1.0869
Cl7 1.8210 2.8288 2.7837 4.1402 4.1068 4.6429 3.3182 2.8814 4.9897 4.9484 5.7298
Cl8 2.8288 1.8210 4.1402 2.7837 4.6429 4.1068 3.3182 4.9897 2.8814 5.7298 4.9484
H9 2.1610 3.4253 1.0855 3.9160 2.1801 3.4386 2.8814 4.9897 5.0013 2.5064 4.3427
H10 3.4253 2.1610 3.9160 1.0855 3.4386 2.1801 4.9897 2.8814 5.0013 4.3427 2.5064
H11 3.4250 3.9092 2.1648 3.4358 1.0869 2.1764 4.9484 5.7298 2.5064 4.3427 2.5147
H12 3.9092 3.4250 3.4358 2.1648 2.1764 1.0869 5.7298 4.9484 4.3427 2.5064 2.5147
Maximum atom distance is 5.7298Å between atoms Cl7 and H12.
picture of 1,2-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 120.143 C1 C2 Cl8 121.555
C1 C3 C5 119.752 C2 C1 C3 120.143
C2 C1 Cl7 121.555 C2 C4 C6 119.752
C3 C1 Cl7 118.302 C3 C5 C6 120.104
C4 C2 Cl8 118.302 C4 C6 C5 120.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.232 C2 C4 H10 119.232
C3 C5 H11 119.469 C4 C6 H12 119.469
C5 C3 H9 121.015 C5 C6 H12 120.427
C6 C4 H10 121.015 C6 C5 H11 120.427

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