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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

B3LYP/6-311+G(3df,2p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3803   1.3803 0.0000 0.0000
C2 0.0000 0.0000 -1.3803   -1.3803 0.0000 0.0000
C3 0.0000 1.2072 0.6944   0.6944 1.2072 0.0000
C4 0.0000 -1.2072 0.6944   0.6944 -1.2072 0.0000
C5 0.0000 -1.2072 -0.6944   -0.6944 -1.2072 0.0000
C6 0.0000 1.2072 -0.6944   -0.6944 1.2072 0.0000
Cl7 0.0000 0.0000 3.1235   3.1235 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1235   -3.1235 0.0000 0.0000
H9 0.0000 2.1405 1.2387   1.2387 2.1405 0.0000
H10 0.0000 -2.1405 1.2387   1.2387 -2.1405 0.0000
H11 0.0000 -2.1405 -1.2387   -1.2387 -2.1405 0.0000
H12 0.0000 2.1405 -1.2387   -1.2387 2.1405 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7605 1.3884 1.3884 2.4004 2.4004 1.7433 4.5038 2.1451 2.1451 3.3824 3.3824
C2 2.7605 2.4004 2.4004 1.3884 1.3884 4.5038 1.7433 3.3824 3.3824 2.1451 2.1451
C3 1.3884 2.4004 2.4144 2.7854 1.3889 2.7125 4.0043 1.0804 3.3916 3.8658 2.1466
C4 1.3884 2.4004 2.4144 1.3889 2.7854 2.7125 4.0043 3.3916 1.0804 2.1466 3.8658
C5 2.4004 1.3884 2.7854 1.3889 2.4144 4.0043 2.7125 3.8658 2.1466 1.0804 3.3916
C6 2.4004 1.3884 1.3889 2.7854 2.4144 4.0043 2.7125 2.1466 3.8658 3.3916 1.0804
Cl7 1.7433 4.5038 2.7125 2.7125 4.0043 4.0043 6.2470 2.8520 2.8520 4.8591 4.8591
Cl8 4.5038 1.7433 4.0043 4.0043 2.7125 2.7125 6.2470 4.8591 4.8591 2.8520 2.8520
H9 2.1451 3.3824 1.0804 3.3916 3.8658 2.1466 2.8520 4.8591 4.2809 4.9461 2.4774
H10 2.1451 3.3824 3.3916 1.0804 2.1466 3.8658 2.8520 4.8591 4.2809 2.4774 4.9461
H11 3.3824 2.1451 3.8658 2.1466 1.0804 3.3916 4.8591 2.8520 4.9461 2.4774 4.2809
H12 3.3824 2.1451 2.1466 3.8658 3.3916 1.0804 4.8591 2.8520 2.4774 4.9461 4.2809
Maximum atom distance is 6.2470Å 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 119.601 C1 C4 C5 119.601
C2 C5 C4 119.601 C2 C6 C3 119.601
C3 C1 C4 120.799 C3 C1 Cl7 119.601
C4 C1 Cl7 119.601 C5 C2 C6 120.799
C5 C2 Cl8 119.601 C6 C2 Cl8 119.601
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.149 C1 C4 H10 120.149
C2 C5 H11 120.149 C2 C6 H12 120.149
C3 C6 H12 120.251 C4 C5 H11 120.251
C5 C4 H10 120.251 C6 C3 H9 120.251

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