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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

CISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6955 -0.0256   -0.0256 0.6955 0.0000
C2 0.0000 -0.6955 -0.0256   -0.0256 -0.6955 0.0000
C3 0.0000 1.3892 1.1814   1.1814 1.3892 0.0000
C4 0.0000 -1.3892 1.1814   1.1814 -1.3892 0.0000
C5 0.0000 0.6967 2.3860   2.3860 0.6967 0.0000
C6 0.0000 -0.6967 2.3860   2.3860 -0.6967 0.0000
Cl7 0.0000 1.6034 -1.5136   -1.5136 1.6034 0.0000
Cl8 0.0000 -1.6034 -1.5136   -1.5136 -1.6034 0.0000
H9 0.0000 2.4673 1.1638   1.1638 2.4673 0.0000
H10 0.0000 -2.4673 1.1638   1.1638 -2.4673 0.0000
H11 0.0000 1.2429 3.3165   3.3165 1.2429 0.0000
H12 0.0000 -1.2429 3.3165   3.3165 -1.2429 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3910 1.3921 2.4089 2.4116 2.7846 1.7431 2.7385 2.1339 3.3790 3.3866 3.8635
C2 1.3910 2.4089 1.3921 2.7846 2.4116 2.7385 1.7431 3.3790 2.1339 3.8635 3.3866
C3 1.3921 2.4089 2.7783 1.3895 2.4087 2.7035 4.0272 1.0783 3.8565 2.1401 3.3891
C4 2.4089 1.3921 2.7783 2.4087 1.3895 4.0272 2.7035 3.8565 1.0783 3.3891 2.1401
C5 2.4116 2.7846 1.3895 2.4087 1.3934 4.0037 4.5274 2.1515 3.3919 1.0789 2.1512
C6 2.7846 2.4116 2.4087 1.3895 1.3934 4.5274 4.0037 3.3919 2.1515 2.1512 1.0789
Cl7 1.7431 2.7385 2.7035 4.0272 4.0037 4.5274 3.2067 2.8133 4.8722 4.8435 5.6063
Cl8 2.7385 1.7431 4.0272 2.7035 4.5274 4.0037 3.2067 4.8722 2.8133 5.6063 4.8435
H9 2.1339 3.3790 1.0783 3.8565 2.1515 3.3919 2.8133 4.8722 4.9345 2.4766 4.2894
H10 3.3790 2.1339 3.8565 1.0783 3.3919 2.1515 4.8722 2.8133 4.9345 4.2894 2.4766
H11 3.3866 3.8635 2.1401 3.3891 1.0789 2.1512 4.8435 5.6063 2.4766 4.2894 2.4857
H12 3.8635 3.3866 3.3891 2.1401 2.1512 1.0789 5.6063 4.8435 4.2894 2.4766 2.4857
Maximum atom distance is 5.6063Å 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 119.886 C1 C2 Cl8 121.387
C1 C3 C5 120.223 C2 C1 C3 119.886
C2 C1 Cl7 121.387 C2 C4 C6 120.223
C3 C1 Cl7 118.727 C3 C5 C6 119.891
C4 C2 Cl8 118.727 C4 C6 C5 119.891
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.949 C2 C4 H10 118.949
C3 C5 H11 119.697 C4 C6 H12 119.697
C5 C3 H9 120.827 C5 C6 H12 120.412
C6 C4 H10 120.827 C6 C5 H11 120.412

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