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Geometry for C6H4Cl2 (1,3-dichlorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H INChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N

HF/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0648   2.0648 0.0000 0.0000
C2 0.0000 1.2013 1.3794   1.3794 0.0000 1.2013
C3 0.0000 -1.2013 1.3794   1.3794 0.0000 -1.2013
C4 0.0000 1.1870 -0.0003   -0.0003 0.0000 1.1870
C5 0.0000 -1.1870 -0.0003   -0.0003 0.0000 -1.1870
C6 0.0000 0.0000 -0.7036   -0.7036 0.0000 0.0000
Cl7 0.0000 2.6956 -0.8790   -0.8790 0.0000 2.6956
Cl8 0.0000 -2.6956 -0.8790   -0.8790 0.0000 -2.6956
H9 0.0000 0.0000 3.1359   3.1359 0.0000 0.0000
H10 0.0000 2.1336 1.9041   1.9041 0.0000 2.1336
H11 0.0000 -2.1336 1.9041   1.9041 0.0000 -2.1336
H12 0.0000 0.0000 -1.7726   -1.7726 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3831 1.3831 2.3820 2.3820 2.7685 3.9916 3.9916 1.0710 2.1396 2.1396 3.8375
C2 1.3831 2.4027 1.3798 2.7582 2.4046 2.7080 4.5041 2.1280 1.0698 3.3760 3.3732
C3 1.3831 2.4027 2.7582 1.3798 2.4046 4.5041 2.7080 2.1280 3.3760 1.0698 3.3732
C4 2.3820 1.3798 2.7582 2.3740 1.3797 1.7459 3.9808 3.3533 2.1267 3.8279 2.1331
C5 2.3820 2.7582 1.3798 2.3740 1.3797 3.9808 1.7459 3.3533 3.8279 2.1267 2.1331
C6 2.7685 2.4046 2.4046 1.3797 1.3797 2.7013 2.7013 3.8395 3.3693 3.3693 1.0690
Cl7 3.9916 2.7080 4.5041 1.7459 3.9808 2.7013 5.3912 4.8359 2.8393 5.5738 2.8399
Cl8 3.9916 4.5041 2.7080 3.9808 1.7459 2.7013 5.3912 4.8359 5.5738 2.8393 2.8399
H9 1.0710 2.1280 2.1280 3.3533 3.3533 3.8395 4.8359 4.8359 2.4636 2.4636 4.9085
H10 2.1396 1.0698 3.3760 2.1267 3.8279 3.3693 2.8393 5.5738 2.4636 4.2672 4.2509
H11 2.1396 3.3760 1.0698 3.8279 2.1267 3.3693 5.5738 2.8393 2.4636 4.2672 4.2509
H12 3.8375 3.3732 3.3732 2.1331 2.1331 1.0690 2.8399 2.8399 4.9085 4.2509 4.2509
Maximum atom distance is 5.5738Å between atoms Cl7 and H11.
picture of 1,3-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 119.113 C1 C3 C5 119.113
C2 C1 C3 120.582 C2 C4 C6 121.243
C2 C4 Cl7 119.622 C3 C5 C6 121.243
C3 C5 Cl8 119.622 C4 C6 C5 118.706
C6 C4 Cl7 119.134 C6 C5 Cl8 119.134
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 120.918 C1 C3 H11 120.918
C2 C1 H9 119.709 C3 C1 H9 119.709
C4 C2 H10 119.969 C4 C6 H12 120.647
C5 C3 H11 119.969 C5 C6 H12 120.647

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