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Geometry for C6H4Cl2 (1,4-dichlorobenzene) 1AG D2H

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

HSEh1PBE/6-311G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3780   1.3780 0.0000 0.0000
C2 0.0000 0.0000 -1.3780   -1.3780 0.0000 0.0000
C3 0.0000 1.2077 0.6940   0.6940 1.2077 0.0000
C4 0.0000 -1.2077 0.6940   0.6940 -1.2077 0.0000
C5 0.0000 -1.2077 -0.6940   -0.6940 -1.2077 0.0000
C6 0.0000 1.2077 -0.6940   -0.6940 1.2077 0.0000
Cl7 0.0000 0.0000 3.1165   3.1165 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1165   -3.1165 0.0000 0.0000
H9 0.0000 2.1418 1.2420   1.2420 2.1418 0.0000
H10 0.0000 -2.1418 1.2420   1.2420 -2.1418 0.0000
H11 0.0000 -2.1418 -1.2420   -1.2420 -2.1418 0.0000
H12 0.0000 2.1418 -1.2420   -1.2420 2.1418 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7560 1.3879 1.3879 2.3982 2.3982 1.7385 4.4945 2.1461 2.1461 3.3840 3.3840
C2 2.7560 2.3982 2.3982 1.3879 1.3879 4.4945 1.7385 3.3840 3.3840 2.1461 2.1461
C3 1.3879 2.3982 2.4153 2.7857 1.3879 2.7068 3.9972 1.0830 3.3940 3.8687 2.1495
C4 1.3879 2.3982 2.4153 1.3879 2.7857 2.7068 3.9972 3.3940 1.0830 2.1495 3.8687
C5 2.3982 1.3879 2.7857 1.3879 2.4153 3.9972 2.7068 3.8687 2.1495 1.0830 3.3940
C6 2.3982 1.3879 1.3879 2.7857 2.4153 3.9972 2.7068 2.1495 3.8687 3.3940 1.0830
Cl7 1.7385 4.4945 2.7068 2.7068 3.9972 3.9972 6.2330 2.8462 2.8462 4.8563 4.8563
Cl8 4.4945 1.7385 3.9972 3.9972 2.7068 2.7068 6.2330 4.8563 4.8563 2.8462 2.8462
H9 2.1461 3.3840 1.0830 3.3940 3.8687 2.1495 2.8462 4.8563 4.2836 4.9517 2.4839
H10 2.1461 3.3840 3.3940 1.0830 2.1495 3.8687 2.8462 4.8563 4.2836 2.4839 4.9517
H11 3.3840 2.1461 3.8687 2.1495 1.0830 3.3940 4.8563 2.8462 4.9517 2.4839 4.2836
H12 3.3840 2.1461 2.1495 3.8687 3.3940 1.0830 4.8563 2.8462 2.4839 4.9517 4.2836
Maximum atom distance is 6.2330Å between atoms Cl7 and Cl8.
picture of 1,4-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 119.529 C1 C4 C5 119.529
C2 C5 C4 119.529 C2 C6 C3 119.529
C3 C1 C4 120.943 C3 C1 Cl7 119.529
C4 C1 Cl7 119.529 C5 C2 C6 120.943
C5 C2 Cl8 119.529 C6 C2 Cl8 119.529
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.075 C1 C4 H10 120.075
C2 C5 H11 120.075 C2 C6 H12 120.075
C3 C6 H12 120.397 C4 C5 H11 120.397
C5 C4 H10 120.397 C6 C3 H9 120.397

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