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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

MP2/TZVP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3818   1.3818 0.0000 0.0000
C2 0.0000 0.0000 -1.3818   -1.3818 0.0000 0.0000
C3 0.0000 1.2098 0.6958   0.6958 1.2098 0.0000
C4 0.0000 -1.2098 0.6958   0.6958 -1.2098 0.0000
C5 0.0000 -1.2098 -0.6958   -0.6958 -1.2098 0.0000
C6 0.0000 1.2098 -0.6958   -0.6958 1.2098 0.0000
Cl7 0.0000 0.0000 3.1280   3.1280 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1280   -3.1280 0.0000 0.0000
H9 0.0000 2.1437 1.2420   1.2420 2.1437 0.0000
H10 0.0000 -2.1437 1.2420   1.2420 -2.1437 0.0000
H11 0.0000 -2.1437 -1.2420   -1.2420 -2.1437 0.0000
H12 0.0000 2.1437 -1.2420   -1.2420 2.1437 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7636 1.3908 1.3908 2.4042 2.4042 1.7462 4.5098 2.1482 2.1482 3.3881 3.3881
C2 2.7636 2.4042 2.4042 1.3908 1.3908 4.5098 1.7462 3.3881 3.3881 2.1482 2.1482
C3 1.3908 2.4042 2.4196 2.7912 1.3915 2.7165 4.0106 1.0819 3.3977 3.8731 2.1510
C4 1.3908 2.4042 2.4196 1.3915 2.7912 2.7165 4.0106 3.3977 1.0819 2.1510 3.8731
C5 2.4042 1.3908 2.7912 1.3915 2.4196 4.0106 2.7165 3.8731 2.1510 1.0819 3.3977
C6 2.4042 1.3908 1.3915 2.7912 2.4196 4.0106 2.7165 2.1510 3.8731 3.3977 1.0819
Cl7 1.7462 4.5098 2.7165 2.7165 4.0106 4.0106 6.2560 2.8553 2.8553 4.8674 4.8674
Cl8 4.5098 1.7462 4.0106 4.0106 2.7165 2.7165 6.2560 4.8674 4.8674 2.8553 2.8553
H9 2.1482 3.3881 1.0819 3.3977 3.8731 2.1510 2.8553 4.8674 4.2874 4.9549 2.4839
H10 2.1482 3.3881 3.3977 1.0819 2.1510 3.8731 2.8553 4.8674 4.2874 2.4839 4.9549
H11 3.3881 2.1482 3.8731 2.1510 1.0819 3.3977 4.8674 2.8553 4.9549 2.4839 4.2874
H12 3.3881 2.1482 2.1510 3.8731 3.3977 1.0819 4.8674 2.8553 2.4839 4.9549 4.2874
Maximum atom distance is 6.2560Å 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 119.556 C1 C4 C5 119.556
C2 C5 C4 119.556 C2 C6 C3 119.556
C3 C1 C4 120.889 C3 C1 Cl7 119.556
C4 C1 Cl7 119.556 C5 C2 C6 120.889
C5 C2 Cl8 119.556 C6 C2 Cl8 119.556
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.122 C1 C4 H10 120.122
C2 C5 H11 120.122 C2 C6 H12 120.122
C3 C6 H12 120.322 C4 C5 H11 120.322
C5 C4 H10 120.322 C6 C3 H9 120.322

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