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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7000 -0.0303   -0.0303 0.7000 0.0000
C2 0.0000 -0.7000 -0.0303   -0.0303 -0.7000 0.0000
C3 0.0000 1.3922 1.1811   1.1811 1.3922 0.0000
C4 0.0000 -1.3922 1.1811   1.1811 -1.3922 0.0000
C5 0.0000 0.6968 2.3857   2.3857 0.6968 0.0000
C6 0.0000 -0.6968 2.3857   2.3857 -0.6968 0.0000
Cl7 0.0000 1.6038 -1.5121   -1.5121 1.6038 0.0000
Cl8 0.0000 -1.6038 -1.5121   -1.5121 -1.6038 0.0000
H9 0.0000 2.4773 1.1642   1.1642 2.4773 0.0000
H10 0.0000 -2.4773 1.1642   1.1642 -2.4773 0.0000
H11 0.0000 1.2473 3.3220   3.3220 1.2473 0.0000
H12 0.0000 -1.2473 3.3220   3.3220 -1.2473 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4000 1.3952 2.4176 2.4160 2.7907 1.7357 2.7392 2.1414 3.3944 3.3967 3.8768
C2 1.4000 2.4176 1.3952 2.7907 2.4160 2.7392 1.7357 3.3944 2.1414 3.8768 3.3967
C3 1.3952 2.4176 2.7843 1.3909 2.4113 2.7015 4.0286 1.0853 3.8695 2.1457 3.3986
C4 2.4176 1.3952 2.7843 2.4113 1.3909 4.0286 2.7015 3.8695 1.0853 3.3986 2.1457
C5 2.4160 2.7907 1.3909 2.4113 1.3935 4.0019 4.5261 2.1593 3.4010 1.0862 2.1578
C6 2.7907 2.4160 2.4113 1.3909 1.3935 4.5261 4.0019 3.4010 2.1593 2.1578 1.0862
Cl7 1.7357 2.7392 2.7015 4.0286 4.0019 4.5261 3.2077 2.8152 4.8804 4.8472 5.6123
Cl8 2.7392 1.7357 4.0286 2.7015 4.5261 4.0019 3.2077 4.8804 2.8152 5.6123 4.8472
H9 2.1414 3.3944 1.0853 3.8695 2.1593 3.4010 2.8152 4.8804 4.9546 2.4837 4.3045
H10 3.3944 2.1414 3.8695 1.0853 3.4010 2.1593 4.8804 2.8152 4.9546 4.3045 2.4837
H11 3.3967 3.8768 2.1457 3.3986 1.0862 2.1578 4.8472 5.6123 2.4837 4.3045 2.4947
H12 3.8768 3.3967 3.3986 2.1457 2.1578 1.0862 5.6123 4.8472 4.3045 2.4837 2.4947
Maximum atom distance is 5.6123Å 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 119.742 C1 C2 Cl8 121.381
C1 C3 C5 120.259 C2 C1 C3 119.742
C2 C1 Cl7 121.381 C2 C4 C6 120.259
C3 C1 Cl7 118.877 C3 C5 C6 119.999
C4 C2 Cl8 118.877 C4 C6 C5 119.999
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.848 C2 C4 H10 118.848
C3 C5 H11 119.544 C4 C6 H12 119.544
C5 C3 H9 120.893 C5 C6 H12 120.457
C6 C4 H10 120.893 C6 C5 H11 120.457

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