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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

B1B95/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6967 -0.0263   -0.0263 0.6967 0.0000
C2 0.0000 -0.6967 -0.0263   -0.0263 -0.6967 0.0000
C3 0.0000 1.3889 1.1794   1.1794 1.3889 0.0000
C4 0.0000 -1.3889 1.1794   1.1794 -1.3889 0.0000
C5 0.0000 0.6957 2.3820   2.3820 0.6957 0.0000
C6 0.0000 -0.6957 2.3820   2.3820 -0.6957 0.0000
Cl7 0.0000 1.5885 -1.5108   -1.5108 1.5885 0.0000
Cl8 0.0000 -1.5885 -1.5108   -1.5108 -1.5885 0.0000
H9 0.0000 2.4692 1.1596   1.1596 2.4692 0.0000
H10 0.0000 -2.4692 1.1596   1.1596 -2.4692 0.0000
H11 0.0000 1.2426 3.3143   3.3143 1.2426 0.0000
H12 0.0000 -1.2426 3.3143   3.3143 -1.2426 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3933 1.3903 2.4090 2.4083 2.7818 1.7318 2.7250 2.1327 3.3807 3.3850 3.8627
C2 1.3933 2.4090 1.3903 2.7818 2.4083 2.7250 1.7318 3.3807 2.1327 3.8627 3.3850
C3 1.3903 2.4090 2.7778 1.3881 2.4066 2.6976 4.0128 1.0805 3.8582 2.1400 3.3886
C4 2.4090 1.3903 2.7778 2.4066 1.3881 4.0128 2.6976 3.8582 1.0805 3.3886 2.1400
C5 2.4083 2.7818 1.3881 2.4066 1.3914 3.9939 4.5135 2.1540 3.3928 1.0809 2.1508
C6 2.7818 2.4083 2.4066 1.3881 1.3914 4.5135 3.9939 3.3928 2.1540 2.1508 1.0809
Cl7 1.7318 2.7250 2.6976 4.0128 3.9939 4.5135 3.1771 2.8118 4.8576 4.8375 5.5944
Cl8 2.7250 1.7318 4.0128 2.6976 4.5135 3.9939 3.1771 4.8576 2.8118 5.5944 4.8375
H9 2.1327 3.3807 1.0805 3.8582 2.1540 3.3928 2.8118 4.8576 4.9384 2.4794 4.2919
H10 3.3807 2.1327 3.8582 1.0805 3.3928 2.1540 4.8576 2.8118 4.9384 4.2919 2.4794
H11 3.3850 3.8627 2.1400 3.3886 1.0809 2.1508 4.8375 5.5944 2.4794 4.2919 2.4851
H12 3.8627 3.3850 3.3886 2.1400 2.1508 1.0809 5.5944 4.8375 4.2919 2.4794 2.4851
Maximum atom distance is 5.5944Å 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 119.862 C1 C2 Cl8 120.998
C1 C3 C5 120.177 C2 C1 C3 119.862
C2 C1 Cl7 120.998 C2 C4 C6 120.177
C3 C1 Cl7 119.140 C3 C5 C6 119.961
C4 C2 Cl8 119.140 C4 C6 C5 119.961
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.811 C2 C4 H10 118.811
C3 C5 H11 119.647 C4 C6 H12 119.647
C5 C3 H9 121.012 C5 C6 H12 120.392
C6 C4 H10 121.012 C6 C5 H11 120.392

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