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Geometry for C6H4Cl2 (1,4-dichlorobenzene) 1AG D2H

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

MP2/CEP-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4186   1.4186 0.0000 0.0000
C2 0.0000 0.0000 -1.4186   -1.4186 0.0000 0.0000
C3 0.0000 1.2567 0.7205   0.7205 1.2567 0.0000
C4 0.0000 -1.2567 0.7205   0.7205 -1.2567 0.0000
C5 0.0000 -1.2567 -0.7205   -0.7205 -1.2567 0.0000
C6 0.0000 1.2567 -0.7205   -0.7205 1.2567 0.0000
Cl7 0.0000 0.0000 3.2592   3.2592 0.0000 0.0000
Cl8 0.0000 0.0000 -3.2592   -3.2592 0.0000 0.0000
H9 0.0000 2.2035 1.2764   1.2764 2.2035 0.0000
H10 0.0000 -2.2035 1.2764   1.2764 -2.2035 0.0000
H11 0.0000 -2.2035 -1.2764   -1.2764 -2.2035 0.0000
H12 0.0000 2.2035 -1.2764   -1.2764 2.2035 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.8371 1.4375 1.4375 2.4809 2.4809 1.8406 4.6777 2.2081 2.2081 3.4811 3.4811
C2 2.8371 2.4809 2.4809 1.4375 1.4375 4.6777 1.8406 3.4811 3.4811 2.2081 2.2081
C3 1.4375 2.4809 2.5133 2.8971 1.4410 2.8327 4.1734 1.0980 3.5046 3.9950 2.2100
C4 1.4375 2.4809 2.5133 1.4410 2.8971 2.8327 4.1734 3.5046 1.0980 2.2100 3.9950
C5 2.4809 1.4375 2.8971 1.4410 2.5133 4.1734 2.8327 3.9950 2.2100 1.0980 3.5046
C6 2.4809 1.4375 1.4410 2.8971 2.5133 4.1734 2.8327 2.2100 3.9950 3.5046 1.0980
Cl7 1.8406 4.6777 2.8327 2.8327 4.1734 4.1734 6.5184 2.9643 2.9643 5.0425 5.0425
Cl8 4.6777 1.8406 4.1734 4.1734 2.8327 2.8327 6.5184 5.0425 5.0425 2.9643 2.9643
H9 2.2081 3.4811 1.0980 3.5046 3.9950 2.2100 2.9643 5.0425 4.4070 5.0930 2.5528
H10 2.2081 3.4811 3.5046 1.0980 2.2100 3.9950 2.9643 5.0425 4.4070 2.5528 5.0930
H11 3.4811 2.2081 3.9950 2.2100 1.0980 3.5046 5.0425 2.9643 5.0930 2.5528 4.4070
H12 3.4811 2.2081 2.2100 3.9950 3.5046 1.0980 5.0425 2.9643 2.5528 5.0930 4.4070
Maximum atom distance is 6.5184Å between atoms Cl7 and Cl8.
picture of 1,4-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 119.052 C1 C4 C5 119.052
C2 C5 C4 119.052 C2 C6 C3 119.052
C3 C1 C4 121.896 C3 C1 Cl7 119.052
C4 C1 Cl7 119.052 C5 C2 C6 121.896
C5 C2 Cl8 119.052 C6 C2 Cl8 119.052
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.530 C1 C4 H10 120.530
C2 C5 H11 120.530 C2 C6 H12 120.530
C3 C6 H12 120.417 C4 C5 H11 120.417
C5 C4 H10 120.417 C6 C3 H9 120.417

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