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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

HF/Def2TZVPP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3692   1.3692 0.0000 0.0000
C2 0.0000 0.0000 -1.3692   -1.3692 0.0000 0.0000
C3 0.0000 1.1986 0.6901   0.6901 1.1986 0.0000
C4 0.0000 -1.1986 0.6901   0.6901 -1.1986 0.0000
C5 0.0000 -1.1986 -0.6901   -0.6901 -1.1986 0.0000
C6 0.0000 1.1986 -0.6901   -0.6901 1.1986 0.0000
Cl7 0.0000 0.0000 3.1041   3.1041 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1041   -3.1041 0.0000 0.0000
H9 0.0000 2.1233 1.2303   1.2303 2.1233 0.0000
H10 0.0000 -2.1233 1.2303   1.2303 -2.1233 0.0000
H11 0.0000 -2.1233 -1.2303   -1.2303 -2.1233 0.0000
H12 0.0000 2.1233 -1.2303   -1.2303 2.1233 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7385 1.3776 1.3776 2.3828 2.3828 1.7349 4.4733 2.1279 2.1279 3.3565 3.3565
C2 2.7385 2.3828 2.3828 1.3776 1.3776 4.4733 1.7349 3.3565 3.3565 2.1279 2.1279
C3 1.3776 2.3828 2.3972 2.7661 1.3803 2.6952 3.9790 1.0709 3.3655 3.8371 2.1314
C4 1.3776 2.3828 2.3972 1.3803 2.7661 2.6952 3.9790 3.3655 1.0709 2.1314 3.8371
C5 2.3828 1.3776 2.7661 1.3803 2.3972 3.9790 2.6952 3.8371 2.1314 1.0709 3.3655
C6 2.3828 1.3776 1.3803 2.7661 2.3972 3.9790 2.6952 2.1314 3.8371 3.3655 1.0709
Cl7 1.7349 4.4733 2.6952 2.6952 3.9790 3.9790 6.2082 2.8319 2.8319 4.8265 4.8265
Cl8 4.4733 1.7349 3.9790 3.9790 2.6952 2.6952 6.2082 4.8265 4.8265 2.8319 2.8319
H9 2.1279 3.3565 1.0709 3.3655 3.8371 2.1314 2.8319 4.8265 4.2467 4.9080 2.4605
H10 2.1279 3.3565 3.3655 1.0709 2.1314 3.8371 2.8319 4.8265 4.2467 2.4605 4.9080
H11 3.3565 2.1279 3.8371 2.1314 1.0709 3.3655 4.8265 2.8319 4.9080 2.4605 4.2467
H12 3.3565 2.1279 2.1314 3.8371 3.3655 1.0709 4.8265 2.8319 2.4605 4.9080 4.2467
Maximum atom distance is 6.2082Å 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 119.535 C1 C4 C5 119.535
C2 C5 C4 119.535 C2 C6 C3 119.535
C3 C1 C4 120.929 C3 C1 Cl7 119.535
C4 C1 Cl7 119.535 C5 C2 C6 120.929
C5 C2 Cl8 119.535 C6 C2 Cl8 119.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.176 C1 C4 H10 120.176
C2 C5 H11 120.176 C2 C6 H12 120.176
C3 C6 H12 120.289 C4 C5 H11 120.289
C5 C4 H10 120.289 C6 C3 H9 120.289

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