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Geometry for C6H4Cl2 (1,2-dichlorobenzene) 1A1 C2V

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

HF/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6941 -0.0267   -0.0267 0.6941 0.0000
C2 0.0000 -0.6941 -0.0267   -0.0267 -0.6941 0.0000
C3 0.0000 1.3863 1.1774   1.1774 1.3863 0.0000
C4 0.0000 -1.3863 1.1774   1.1774 -1.3863 0.0000
C5 0.0000 0.6944 2.3769   2.3769 0.6944 0.0000
C6 0.0000 -0.6944 2.3769   2.3769 -0.6944 0.0000
Cl7 0.0000 1.6074 -1.5080   -1.5080 1.6074 0.0000
Cl8 0.0000 -1.6074 -1.5080   -1.5080 -1.6074 0.0000
H9 0.0000 2.4646 1.1622   1.1622 2.4646 0.0000
H10 0.0000 -2.4646 1.1622   1.1622 -2.4646 0.0000
H11 0.0000 1.2409 3.3081   3.3081 1.2409 0.0000
H12 0.0000 -1.2409 3.3081   3.3081 -1.2409 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3882 1.3889 2.4038 2.4036 2.7758 1.7402 2.7370 2.1326 3.3750 3.3794 3.8556
C2 1.3882 2.4038 1.3889 2.7758 2.4036 2.7370 1.7402 3.3750 2.1326 3.8556 3.3794
C3 1.3889 2.4038 2.7726 1.3847 2.4017 2.6945 4.0216 1.0784 3.8509 2.1356 3.3826
C4 2.4038 1.3889 2.7726 2.4017 1.3847 4.0216 2.6945 3.8509 1.0784 3.3826 2.1356
C5 2.4036 2.7758 1.3847 2.4017 1.3889 3.9907 4.5156 2.1468 3.3844 1.0797 2.1477
C6 2.7758 2.4036 2.4017 1.3847 1.3889 4.5156 3.9907 3.3844 2.1468 2.1477 1.0797
Cl7 1.7402 2.7370 2.6945 4.0216 3.9907 4.5156 3.2148 2.8044 4.8694 4.8300 5.5953
Cl8 2.7370 1.7402 4.0216 2.6945 4.5156 3.9907 3.2148 4.8694 2.8044 5.5953 4.8300
H9 2.1326 3.3750 1.0784 3.8509 2.1468 3.3844 2.8044 4.8694 4.9291 2.4702 4.2820
H10 3.3750 2.1326 3.8509 1.0784 3.3844 2.1468 4.8694 2.8044 4.9291 4.2820 2.4702
H11 3.3794 3.8556 2.1356 3.3826 1.0797 2.1477 4.8300 5.5953 2.4702 4.2820 2.4818
H12 3.8556 3.3794 3.3826 2.1356 2.1477 1.0797 5.5953 4.8300 4.2820 2.4702 2.4818
Maximum atom distance is 5.5953Å between atoms Cl7 and H12.
picture of 1,2-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 119.892 C1 C2 Cl8 121.657
C1 C3 C5 120.130 C2 C1 C3 119.892
C2 C1 Cl7 121.657 C2 C4 C6 120.130
C3 C1 Cl7 118.450 C3 C5 C6 119.978
C4 C2 Cl8 118.450 C4 C6 C5 119.978
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.086 C2 C4 H10 119.086
C3 C5 H11 119.617 C4 C6 H12 119.617
C5 C3 H9 120.784 C5 C6 H12 120.405
C6 C4 H10 120.784 C6 C5 H11 120.405

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