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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

LSDA/STO-3G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3857   1.3857 0.0000 0.0000
C2 0.0000 0.0000 -1.3857   -1.3857 0.0000 0.0000
C3 0.0000 1.2279 0.7006   0.7006 1.2279 0.0000
C4 0.0000 -1.2279 0.7006   0.7006 -1.2279 0.0000
C5 0.0000 -1.2279 -0.7006   -0.7006 -1.2279 0.0000
C6 0.0000 1.2279 -0.7006   -0.7006 1.2279 0.0000
Cl7 0.0000 0.0000 3.1694   3.1694 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1694   -3.1694 0.0000 0.0000
H9 0.0000 2.1731 1.2625   1.2625 2.1731 0.0000
H10 0.0000 -2.1731 1.2625   1.2625 -2.1731 0.0000
H11 0.0000 -2.1731 -1.2625   -1.2625 -2.1731 0.0000
H12 0.0000 2.1731 -1.2625   -1.2625 2.1731 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7714 1.4061 1.4061 2.4208 2.4208 1.7837 4.5551 2.1766 2.1766 3.4257 3.4257
C2 2.7714 2.4208 2.4208 1.4061 1.4061 4.5551 1.7837 3.4257 3.4257 2.1766 2.1766
C3 1.4061 2.4208 2.4559 2.8275 1.4012 2.7574 4.0602 1.0996 3.4472 3.9270 2.1788
C4 1.4061 2.4208 2.4559 1.4012 2.8275 2.7574 4.0602 3.4472 1.0996 2.1788 3.9270
C5 2.4208 1.4061 2.8275 1.4012 2.4559 4.0602 2.7574 3.9270 2.1788 1.0996 3.4472
C6 2.4208 1.4061 1.4012 2.8275 2.4559 4.0602 2.7574 2.1788 3.9270 3.4472 1.0996
Cl7 1.7837 4.5551 2.7574 2.7574 4.0602 4.0602 6.3389 2.8912 2.8912 4.9361 4.9361
Cl8 4.5551 1.7837 4.0602 4.0602 2.7574 2.7574 6.3389 4.9361 4.9361 2.8912 2.8912
H9 2.1766 3.4257 1.0996 3.4472 3.9270 2.1788 2.8912 4.9361 4.3463 5.0265 2.5250
H10 2.1766 3.4257 3.4472 1.0996 2.1788 3.9270 2.8912 4.9361 4.3463 2.5250 5.0265
H11 3.4257 2.1766 3.9270 2.1788 1.0996 3.4472 4.9361 2.8912 5.0265 2.5250 4.3463
H12 3.4257 2.1766 2.1788 3.9270 3.4472 1.0996 4.9361 2.8912 2.5250 5.0265 4.3463
Maximum atom distance is 6.3389Å 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 119.159 C1 C4 C5 119.159
C2 C5 C4 119.159 C2 C6 C3 119.159
C3 C1 C4 121.682 C3 C1 Cl7 119.159
C4 C1 Cl7 119.159 C5 C2 C6 121.682
C5 C2 Cl8 119.159 C6 C2 Cl8 119.159
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.109 C1 C4 H10 120.109
C2 C5 H11 120.109 C2 C6 H12 120.109
C3 C6 H12 120.732 C4 C5 H11 120.732
C5 C4 H10 120.732 C6 C3 H9 120.732

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