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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

B2PLYP=FULL/TZVP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3789   1.3789 0.0000 0.0000
C2 0.0000 0.0000 -1.3789   -1.3789 0.0000 0.0000
C3 0.0000 1.2088 0.6952   0.6952 1.2088 0.0000
C4 0.0000 -1.2088 0.6952   0.6952 -1.2088 0.0000
C5 0.0000 -1.2088 -0.6952   -0.6952 -1.2088 0.0000
C6 0.0000 1.2088 -0.6952   -0.6952 1.2088 0.0000
Cl7 0.0000 0.0000 3.1341   3.1341 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1341   -3.1341 0.0000 0.0000
H9 0.0000 2.1414 1.2403   1.2403 2.1414 0.0000
H10 0.0000 -2.1414 1.2403   1.2403 -2.1414 0.0000
H11 0.0000 -2.1414 -1.2403   -1.2403 -2.1414 0.0000
H12 0.0000 2.1414 -1.2403   -1.2403 2.1414 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7579 1.3888 1.3888 2.4007 2.4007 1.7552 4.5131 2.1459 2.1459 3.3832 3.3832
C2 2.7579 2.4007 2.4007 1.3888 1.3888 4.5131 1.7552 3.3832 3.3832 2.1459 2.1459
C3 1.3888 2.4007 2.4176 2.7889 1.3904 2.7220 4.0156 1.0802 3.3943 3.8691 2.1485
C4 1.3888 2.4007 2.4176 1.3904 2.7889 2.7220 4.0156 3.3943 1.0802 2.1485 3.8691
C5 2.4007 1.3888 2.7889 1.3904 2.4176 4.0156 2.7220 3.8691 2.1485 1.0802 3.3943
C6 2.4007 1.3888 1.3904 2.7889 2.4176 4.0156 2.7220 2.1485 3.8691 3.3943 1.0802
Cl7 1.7552 4.5131 2.7220 2.7220 4.0156 4.0156 6.2683 2.8587 2.8587 4.8704 4.8704
Cl8 4.5131 1.7552 4.0156 4.0156 2.7220 2.7220 6.2683 4.8704 4.8704 2.8587 2.8587
H9 2.1459 3.3832 1.0802 3.3943 3.8691 2.1485 2.8587 4.8704 4.2828 4.9493 2.4805
H10 2.1459 3.3832 3.3943 1.0802 2.1485 3.8691 2.8587 4.8704 4.2828 2.4805 4.9493
H11 3.3832 2.1459 3.8691 2.1485 1.0802 3.3943 4.8704 2.8587 4.9493 2.4805 4.2828
H12 3.3832 2.1459 2.1485 3.8691 3.3943 1.0802 4.8704 2.8587 2.4805 4.9493 4.2828
Maximum atom distance is 6.2683Å 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 119.493 C1 C4 C5 119.493
C2 C5 C4 119.493 C2 C6 C3 119.493
C3 C1 C4 121.013 C3 C1 Cl7 119.493
C4 C1 Cl7 119.493 C5 C2 C6 121.013
C5 C2 Cl8 119.493 C6 C2 Cl8 119.493
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.204 C1 C4 H10 120.204
C2 C5 H11 120.204 C2 C6 H12 120.204
C3 C6 H12 120.303 C4 C5 H11 120.303
C5 C4 H10 120.303 C6 C3 H9 120.303

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