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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

HF/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.1069   2.1069 0.0000 0.0000
C2 0.0000 1.2248 1.4111   1.4111 0.0000 1.2248
C3 0.0000 -1.2248 1.4111   1.4111 0.0000 -1.2248
C4 0.0000 1.1987 0.0077   0.0077 0.0000 1.1987
C5 0.0000 -1.1987 0.0077   0.0077 0.0000 -1.1987
C6 0.0000 0.0000 -0.7229   -0.7229 0.0000 0.0000
Cl7 0.0000 2.7606 -0.8998   -0.8998 0.0000 2.7606
Cl8 0.0000 -2.7606 -0.8998   -0.8998 0.0000 -2.7606
H9 0.0000 0.0000 3.1832   3.1832 0.0000 0.0000
H10 0.0000 2.1606 1.9379   1.9379 0.0000 2.1606
H11 0.0000 -2.1606 1.9379   1.9379 0.0000 -2.1606
H12 0.0000 0.0000 -1.7954   -1.7954 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4087 1.4087 2.4174 2.4174 2.8298 4.0818 4.0818 1.0763 2.1672 2.1672 3.9023
C2 1.4087 2.4497 1.4037 2.8006 2.4606 2.7747 4.6070 2.1541 1.0738 3.4262 3.4325
C3 1.4087 2.4497 2.8006 1.4037 2.4606 4.6070 2.7747 2.1541 3.4262 1.0738 3.4325
C4 2.4174 1.4037 2.8006 2.3974 1.4038 1.8064 4.0620 3.3942 2.1567 3.8743 2.1651
C5 2.4174 2.8006 1.4037 2.3974 1.4038 4.0620 1.8064 3.3942 3.8743 2.1567 2.1651
C6 2.8298 2.4606 2.4606 1.4038 1.4038 2.7663 2.7663 3.9061 3.4276 3.4276 1.0725
Cl7 4.0818 2.7747 4.6070 1.8064 4.0620 2.7663 5.5212 4.9286 2.9005 5.6807 2.9023
Cl8 4.0818 4.6070 2.7747 4.0620 1.8064 2.7663 5.5212 4.9286 5.6807 2.9005 2.9023
H9 1.0763 2.1541 2.1541 3.3942 3.3942 3.9061 4.9286 4.9286 2.4937 2.4937 4.9785
H10 2.1672 1.0738 3.4262 2.1567 3.8743 3.4276 2.9005 5.6807 2.4937 4.3212 4.3134
H11 2.1672 3.4262 1.0738 3.8743 2.1567 3.4276 5.6807 2.9005 2.4937 4.3212 4.3134
H12 3.9023 3.4325 3.4325 2.1651 2.1651 1.0725 2.9023 2.9023 4.9785 4.3134 4.3134
Maximum atom distance is 5.6807Å 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 118.530 C1 C3 C5 118.530
C2 C1 C3 120.804 C2 C4 C6 122.429
C2 C4 Cl7 119.087 C3 C5 C6 122.429
C3 C5 Cl8 119.087 C4 C6 C5 117.278
C6 C4 Cl7 118.483 C6 C5 Cl8 118.483
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.025 C1 C3 H11 121.025
C2 C1 H9 119.598 C3 C1 H9 119.598
C4 C2 H10 120.445 C4 C6 H12 121.361
C5 C3 H11 120.445 C5 C6 H12 121.361

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