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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

HSEh1PBE/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6975 -0.0295   -0.0295 0.6975 0.0000
C2 0.0000 -0.6975 -0.0295   -0.0295 -0.6975 0.0000
C3 0.0000 1.3874 1.1776   1.1776 1.3874 0.0000
C4 0.0000 -1.3874 1.1776   1.1776 -1.3874 0.0000
C5 0.0000 0.6946 2.3785   2.3785 0.6946 0.0000
C6 0.0000 -0.6946 2.3785   2.3785 -0.6946 0.0000
Cl7 0.0000 1.5965 -1.5077   -1.5077 1.5965 0.0000
Cl8 0.0000 -1.5965 -1.5077   -1.5077 -1.5965 0.0000
H9 0.0000 2.4704 1.1590   1.1590 2.4704 0.0000
H10 0.0000 -2.4704 1.1590   1.1590 -2.4704 0.0000
H11 0.0000 1.2442 3.3127   3.3127 1.2442 0.0000
H12 0.0000 -1.2442 3.3127   3.3127 -1.2442 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3950 1.3903 2.4091 2.4080 2.7814 1.7301 2.7290 2.1345 3.3835 3.3867 3.8653
C2 1.3950 2.4091 1.3903 2.7814 2.4080 2.7290 1.7301 3.3835 2.1345 3.8653 3.3867
C3 1.3903 2.4091 2.7747 1.3864 2.4035 2.6934 4.0142 1.0832 3.8578 2.1399 3.3888
C4 2.4091 1.3903 2.7747 2.4035 1.3864 4.0142 2.6934 3.8578 1.0832 3.3888 2.1399
C5 2.4080 2.7814 1.3864 2.4035 1.3893 3.9894 4.5112 2.1541 3.3918 1.0839 2.1522
C6 2.7814 2.4080 2.4035 1.3864 1.3893 4.5112 3.9894 3.3918 2.1541 2.1522 1.0839
Cl7 1.7301 2.7290 2.6934 4.0142 3.9894 4.5112 3.1930 2.8063 4.8632 4.8333 5.5952
Cl8 2.7290 1.7301 4.0142 2.6934 4.5112 3.9894 3.1930 4.8632 2.8063 5.5952 4.8333
H9 2.1345 3.3835 1.0832 3.8578 2.1541 3.3918 2.8063 4.8632 4.9408 2.4783 4.2938
H10 3.3835 2.1345 3.8578 1.0832 3.3918 2.1541 4.8632 2.8063 4.9408 4.2938 2.4783
H11 3.3867 3.8653 2.1399 3.3888 1.0839 2.1522 4.8333 5.5952 2.4783 4.2938 2.4884
H12 3.8653 3.3867 3.3888 2.1399 2.1522 1.0839 5.5952 4.8333 4.2938 2.4783 2.4884
Maximum atom distance is 5.5952Å 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 119.748 C1 C2 Cl8 121.308
C1 C3 C5 120.273 C2 C1 C3 119.748
C2 C1 Cl7 121.308 C2 C4 C6 120.273
C3 C1 Cl7 118.944 C3 C5 C6 119.978
C4 C2 Cl8 118.944 C4 C6 C5 119.978
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.768 C2 C4 H10 118.768
C3 C5 H11 119.557 C4 C6 H12 119.557
C5 C3 H9 120.959 C5 C6 H12 120.464
C6 C4 H10 120.959 C6 C5 H11 120.464

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