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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

PBEPBEultrafine/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3933   1.3933 0.0000 0.0000
C2 0.0000 0.0000 -1.3933   -1.3933 0.0000 0.0000
C3 0.0000 1.2206 0.7009   0.7009 1.2206 0.0000
C4 0.0000 -1.2206 0.7009   0.7009 -1.2206 0.0000
C5 0.0000 -1.2206 -0.7009   -0.7009 -1.2206 0.0000
C6 0.0000 1.2206 -0.7009   -0.7009 1.2206 0.0000
Cl7 0.0000 0.0000 3.1471   3.1471 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1471   -3.1471 0.0000 0.0000
H9 0.0000 2.1679 1.2561   1.2561 2.1679 0.0000
H10 0.0000 -2.1679 1.2561   1.2561 -2.1679 0.0000
H11 0.0000 -2.1679 -1.2561   -1.2561 -2.1679 0.0000
H12 0.0000 2.1679 -1.2561   -1.2561 2.1679 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7866 1.4033 1.4033 2.4240 2.4240 1.7537 4.5404 2.1722 2.1722 3.4233 3.4233
C2 2.7866 2.4240 2.4240 1.4033 1.4033 4.5404 1.7537 3.4233 3.4233 2.1722 2.1722
C3 1.4033 2.4240 2.4412 2.8151 1.4019 2.7337 4.0370 1.0980 3.4336 3.9130 2.1743
C4 1.4033 2.4240 2.4412 1.4019 2.8151 2.7337 4.0370 3.4336 1.0980 2.1743 3.9130
C5 2.4240 1.4033 2.8151 1.4019 2.4412 4.0370 2.7337 3.9130 2.1743 1.0980 3.4336
C6 2.4240 1.4033 1.4019 2.8151 2.4412 4.0370 2.7337 2.1743 3.9130 3.4336 1.0980
Cl7 1.7537 4.5404 2.7337 2.7337 4.0370 4.0370 6.2941 2.8767 2.8767 4.9079 4.9079
Cl8 4.5404 1.7537 4.0370 4.0370 2.7337 2.7337 6.2941 4.9079 4.9079 2.8767 2.8767
H9 2.1722 3.4233 1.0980 3.4336 3.9130 2.1743 2.8767 4.9079 4.3358 5.0110 2.5122
H10 2.1722 3.4233 3.4336 1.0980 2.1743 3.9130 2.8767 4.9079 4.3358 2.5122 5.0110
H11 3.4233 2.1722 3.9130 2.1743 1.0980 3.4336 4.9079 2.8767 5.0110 2.5122 4.3358
H12 3.4233 2.1722 2.1743 3.9130 3.4336 1.0980 4.9079 2.8767 2.5122 5.0110 4.3358
Maximum atom distance is 6.2941Å 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 119.564 C1 C4 C5 119.564
C2 C5 C4 119.564 C2 C6 C3 119.564
C3 C1 C4 120.872 C3 C1 Cl7 119.564
C4 C1 Cl7 119.564 C5 C2 C6 120.872
C5 C2 Cl8 119.564 C6 C2 Cl8 119.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.064 C1 C4 H10 120.064
C2 C5 H11 120.064 C2 C6 H12 120.064
C3 C6 H12 120.372 C4 C5 H11 120.372
C5 C4 H10 120.372 C6 C3 H9 120.372

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