return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3739   0.0000 0.0000 1.3739
C2 0.0000 0.0000 -1.3739   0.0000 0.0000 -1.3739
C3 0.0000 1.2030 0.6922   1.2030 0.0012 0.6922
C4 0.0000 -1.2030 0.6922   -1.2030 -0.0012 0.6922
C5 0.0000 -1.2030 -0.6922   -1.2030 -0.0012 -0.6922
C6 0.0000 1.2030 -0.6922   1.2030 0.0012 -0.6922
Cl7 0.0000 0.0000 3.1154   0.0000 0.0000 3.1154
Cl8 0.0000 0.0000 -3.1154   0.0000 0.0000 -3.1154
H9 0.0000 2.1299 1.2330   2.1299 0.0021 1.2330
H10 0.0000 -2.1299 1.2330   -2.1299 -0.0021 1.2330
H11 0.0000 -2.1299 -1.2330   -2.1299 -0.0021 -1.2330
H12 0.0000 2.1299 -1.2330   2.1299 0.0021 -1.2330
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7478 1.3827 1.3827 2.3908 2.3908 1.7415 4.4893 2.1346 2.1346 3.3664 3.3664
C2 2.7478 2.3908 2.3908 1.3827 1.3827 4.4893 1.7415 3.3664 3.3664 2.1346 2.1346
C3 1.3827 2.3908 2.4059 2.7758 1.3844 2.7054 3.9931 1.0732 3.3765 3.8490 2.1368
C4 1.3827 2.3908 2.4059 1.3844 2.7758 2.7054 3.9931 3.3765 1.0732 2.1368 3.8490
C5 2.3908 1.3827 2.7758 1.3844 2.4059 3.9931 2.7054 3.8490 2.1368 1.0732 3.3765
C6 2.3908 1.3827 1.3844 2.7758 2.4059 3.9931 2.7054 2.1368 3.8490 3.3765 1.0732
Cl7 1.7415 4.4893 2.7054 2.7054 3.9931 3.9931 6.2308 2.8425 2.8425 4.8421 4.8421
Cl8 4.4893 1.7415 3.9931 3.9931 2.7054 2.7054 6.2308 4.8421 4.8421 2.8425 2.8425
H9 2.1346 3.3664 1.0732 3.3765 3.8490 2.1368 2.8425 4.8421 4.2599 4.9222 2.4661
H10 2.1346 3.3664 3.3765 1.0732 2.1368 3.8490 2.8425 4.8421 4.2599 2.4661 4.9222
H11 3.3664 2.1346 3.8490 2.1368 1.0732 3.3765 4.8421 2.8425 4.9222 2.4661 4.2599
H12 3.3664 2.1346 2.1368 3.8490 3.3765 1.0732 4.8421 2.8425 2.4661 4.9222 4.2599
Maximum atom distance is 6.2308Å 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 119.539 C1 C4 C5 119.539
C2 C5 C4 119.539 C2 C6 C3 119.539
C3 C1 C4 120.921 C3 C1 Cl7 119.539
C4 C1 Cl7 119.539 C5 C2 C6 120.921
C5 C2 Cl8 119.539 C6 C2 Cl8 119.539
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.200 C1 C4 H10 120.200
C2 C5 H11 120.200 C2 C6 H12 120.200
C3 C6 H12 120.261 C4 C5 H11 120.261
C5 C4 H10 120.261 C6 C3 H9 120.261

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