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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

BLYP/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7060 -0.0245   -0.0245 0.7060 0.0000
C2 0.0000 -0.7060 -0.0245   -0.0245 -0.7060 0.0000
C3 0.0000 1.4051 1.1967   1.1967 1.4051 0.0000
C4 0.0000 -1.4051 1.1967   1.1967 -1.4051 0.0000
C5 0.0000 0.7026 2.4112   2.4112 0.7026 0.0000
C6 0.0000 -0.7026 2.4112   2.4112 -0.7026 0.0000
Cl7 0.0000 1.6298 -1.5313   -1.5313 1.6298 0.0000
Cl8 0.0000 -1.6298 -1.5313   -1.5313 -1.6298 0.0000
H9 0.0000 2.4959 1.1799   1.1799 2.4959 0.0000
H10 0.0000 -2.4959 1.1799   1.1799 -2.4959 0.0000
H11 0.0000 1.2564 3.3526   3.3526 1.2564 0.0000
H12 0.0000 -1.2564 3.3526   3.3526 -1.2564 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4119 1.4071 2.4388 2.4357 2.8136 1.7675 2.7796 2.1575 3.4209 3.4217 3.9059
C2 1.4119 2.4388 1.4071 2.8136 2.4357 2.7796 1.7675 3.4209 2.1575 3.9059 3.4217
C3 1.4071 2.4388 2.8101 1.4030 2.4325 2.7372 4.0807 1.0910 3.9010 2.1610 3.4251
C4 2.4388 1.4071 2.8101 2.4325 1.4030 4.0807 2.7372 3.9010 1.0910 3.4251 2.1610
C5 2.4357 2.8136 1.4030 2.4325 1.4052 4.0501 4.5808 2.1754 3.4273 1.0922 2.1734
C6 2.8136 2.4357 2.4325 1.4030 1.4052 4.5808 4.0501 3.4273 2.1754 2.1734 1.0922
Cl7 1.7675 2.7796 2.7372 4.0807 4.0501 4.5808 3.2596 2.8462 4.9369 4.8982 5.6730
Cl8 2.7796 1.7675 4.0807 2.7372 4.5808 4.0501 3.2596 4.9369 2.8462 5.6730 4.8982
H9 2.1575 3.4209 1.0910 3.9010 2.1754 3.4273 2.8462 4.9369 4.9919 2.5014 4.3360
H10 3.4209 2.1575 3.9010 1.0910 3.4273 2.1754 4.9369 2.8462 4.9919 4.3360 2.5014
H11 3.4217 3.9059 2.1610 3.4251 1.0922 2.1734 4.8982 5.6730 2.5014 4.3360 2.5128
H12 3.9059 3.4217 3.4251 2.1610 2.1734 1.0922 5.6730 4.8982 4.3360 2.5014 2.5128
Maximum atom distance is 5.6730Å 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 119.790 C1 C2 Cl8 121.513
C1 C3 C5 120.164 C2 C1 C3 119.790
C2 C1 Cl7 121.513 C2 C4 C6 120.164
C3 C1 Cl7 118.696 C3 C5 C6 120.046
C4 C2 Cl8 118.696 C4 C6 C5 120.046
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.909 C2 C4 H10 118.909
C3 C5 H11 119.488 C4 C6 H12 119.488
C5 C3 H9 120.927 C5 C6 H12 120.467
C6 C4 H10 120.927 C6 C5 H11 120.467

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