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Geometry for C6H4Cl2 (1,3-dichlorobenzene) 1A1 C2V

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

wB97X-D/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0707   2.0707 0.0000 0.0000
C2 0.0000 1.2085 1.3860   1.3860 0.0000 1.2085
C3 0.0000 -1.2085 1.3860   1.3860 0.0000 -1.2085
C4 0.0000 1.1913 -0.0016   -0.0016 0.0000 1.1913
C5 0.0000 -1.1913 -0.0016   -0.0016 0.0000 -1.1913
C6 0.0000 0.0000 -0.7135   -0.7135 0.0000 0.0000
Cl7 0.0000 2.6989 -0.8809   -0.8809 0.0000 2.6989
Cl8 0.0000 -2.6989 -0.8809   -0.8809 0.0000 -2.6989
H9 0.0000 0.0000 3.1544   3.1544 0.0000 0.0000
H10 0.0000 2.1512 1.9179   1.9179 0.0000 2.1512
H11 0.0000 -2.1512 1.9179   1.9179 0.0000 -2.1512
H12 0.0000 0.0000 -1.7953   -1.7953 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3890 1.3890 2.3903 2.3903 2.7842 3.9995 3.9995 1.0837 2.1566 2.1566 3.8660
C2 1.3890 2.4170 1.3878 2.7721 2.4225 2.7130 4.5174 2.1418 1.0824 3.4015 3.4031
C3 1.3890 2.4170 2.7721 1.3878 2.4225 4.5174 2.7130 2.1418 3.4015 1.0824 3.4031
C4 2.3903 1.3878 2.7721 2.3825 1.3877 1.7453 3.9883 3.3733 2.1462 3.8544 2.1532
C5 2.3903 2.7721 1.3878 2.3825 1.3877 3.9883 1.7453 3.3733 3.8544 2.1462 2.1532
C6 2.7842 2.4225 2.4225 1.3877 1.3877 2.7041 2.7041 3.8678 3.3988 3.3988 1.0818
Cl7 3.9995 2.7130 4.5174 1.7453 3.9883 2.7041 5.3978 4.8546 2.8519 5.5997 2.8496
Cl8 3.9995 4.5174 2.7130 3.9883 1.7453 2.7041 5.3978 4.8546 5.5997 2.8519 2.8496
H9 1.0837 2.1418 2.1418 3.3733 3.3733 3.8678 4.8546 4.8546 2.4812 2.4812 4.9496
H10 2.1566 1.0824 3.4015 2.1462 3.8544 3.3988 2.8519 5.5997 2.4812 4.3024 4.2913
H11 2.1566 3.4015 1.0824 3.8544 2.1462 3.3988 5.5997 2.8519 2.4812 4.3024 4.2913
H12 3.8660 3.4031 3.4031 2.1532 2.1532 1.0818 2.8496 2.8496 4.9496 4.2913 4.2913
Maximum atom distance is 5.5997Å between atoms Cl7 and H11.
picture of 1,3-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 118.821 C1 C3 C5 118.821
C2 C1 C3 120.934 C2 C4 C6 121.572
C2 C4 Cl7 119.539 C3 C5 C6 121.572
C3 C5 Cl8 119.539 C4 C6 C5 118.280
C6 C4 Cl7 118.888 C6 C5 Cl8 118.888
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.036 C1 C3 H11 121.036
C2 C1 H9 119.533 C3 C1 H9 119.533
C4 C2 H10 120.142 C4 C6 H12 120.860
C5 C3 H11 120.142 C5 C6 H12 120.860

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