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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

BLYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0909   2.0909 0.0000 0.0000
C2 0.0000 1.2207 1.4007   1.4007 0.0000 1.2207
C3 0.0000 -1.2207 1.4007   1.4007 0.0000 -1.2207
C4 0.0000 1.2006 -0.0005   -0.0005 0.0000 1.2006
C5 0.0000 -1.2006 -0.0005   -0.0005 0.0000 -1.2006
C6 0.0000 0.0000 -0.7237   -0.7237 0.0000 0.0000
Cl7 0.0000 2.7290 -0.8895   -0.8895 0.0000 2.7290
Cl8 0.0000 -2.7290 -0.8895   -0.8895 0.0000 -2.7290
H9 0.0000 0.0000 3.1822   3.1822 0.0000 0.0000
H10 0.0000 2.1702 1.9338   1.9338 0.0000 2.1702
H11 0.0000 -2.1702 1.9338   1.9338 0.0000 -2.1702
H12 0.0000 0.0000 -1.8115   -1.8115 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4023 1.4023 2.4116 2.4116 2.8146 4.0411 4.0411 1.0913 2.1759 2.1759 3.9024
C2 1.4023 2.4414 1.4014 2.7975 2.4501 2.7422 4.5656 2.1596 1.0890 3.4326 3.4363
C3 1.4023 2.4414 2.7975 1.4014 2.4501 4.5656 2.7422 2.1596 3.4326 1.0890 3.4363
C4 2.4116 1.4014 2.7975 2.4013 1.4016 1.7681 4.0289 3.4017 2.1637 3.8864 2.1728
C5 2.4116 2.7975 1.4014 2.4013 1.4016 4.0289 1.7681 3.4017 3.8864 2.1637 2.1728
C6 2.8146 2.4501 2.4501 1.4016 1.4016 2.7340 2.7340 3.9059 3.4310 3.4310 1.0878
Cl7 4.0411 2.7422 4.5656 1.7681 4.0289 2.7340 5.4579 4.9016 2.8780 5.6545 2.8805
Cl8 4.0411 4.5656 2.7422 4.0289 1.7681 2.7340 5.4579 4.9016 5.6545 2.8780 2.8805
H9 1.0913 2.1596 2.1596 3.4017 3.4017 3.9059 4.9016 4.9016 2.5037 2.5037 4.9937
H10 2.1759 1.0890 3.4326 2.1637 3.8864 3.4310 2.8780 5.6545 2.5037 4.3405 4.3286
H11 2.1759 3.4326 1.0890 3.8864 2.1637 3.4310 5.6545 2.8780 2.5037 4.3405 4.3286
H12 3.9024 3.4363 3.4363 2.1728 2.1728 1.0878 2.8805 2.8805 4.9937 4.3286 4.3286
Maximum atom distance is 5.6545Å 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 118.665 C1 C3 C5 118.665
C2 C1 C3 121.029 C2 C4 C6 121.881
C2 C4 Cl7 119.364 C3 C5 C6 121.881
C3 C5 Cl8 119.364 C4 C6 C5 117.878
C6 C4 Cl7 118.754 C6 C5 Cl8 118.754
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.204 C1 C3 H11 121.204
C2 C1 H9 119.486 C3 C1 H9 119.486
C4 C2 H10 120.131 C4 C6 H12 121.061
C5 C3 H11 120.131 C5 C6 H12 121.061

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