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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

B3PW91/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0710   2.0710 0.0000 0.0000
C2 0.0000 1.2098 1.3864   1.3864 0.0000 1.2098
C3 0.0000 -1.2098 1.3864   1.3864 0.0000 -1.2098
C4 0.0000 1.1924 -0.0027   -0.0027 0.0000 1.1924
C5 0.0000 -1.1924 -0.0027   -0.0027 0.0000 -1.1924
C6 0.0000 0.0000 -0.7156   -0.7156 0.0000 0.0000
Cl7 0.0000 2.6987 -0.8803   -0.8803 0.0000 2.6987
Cl8 0.0000 -2.6987 -0.8803   -0.8803 0.0000 -2.6987
H9 0.0000 0.0000 3.1555   3.1555 0.0000 0.0000
H10 0.0000 2.1531 1.9179   1.9179 0.0000 2.1531
H11 0.0000 -2.1531 1.9179   1.9179 0.0000 -2.1531
H12 0.0000 0.0000 -1.7974   -1.7974 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3900 1.3900 2.3920 2.3920 2.7866 3.9992 3.9992 1.0845 2.1585 2.1585 3.8684
C2 1.3900 2.4196 1.3892 2.7749 2.4253 2.7120 4.5182 2.1431 1.0827 3.4046 3.4059
C3 1.3900 2.4196 2.7749 1.3892 2.4253 4.5182 2.7120 2.1431 3.4046 1.0827 3.4059
C4 2.3920 1.3892 2.7749 2.3848 1.3893 1.7433 3.9888 3.3757 2.1474 3.8575 2.1547
C5 2.3920 2.7749 1.3892 2.3848 1.3893 3.9888 1.7433 3.3757 3.8575 2.1474 2.1547
C6 2.7866 2.4253 2.4253 1.3893 1.3893 2.7037 2.7037 3.8710 3.4016 3.4016 1.0818
Cl7 3.9992 2.7120 4.5182 1.7433 3.9888 2.7037 5.3974 4.8550 2.8509 5.6008 2.8502
Cl8 3.9992 4.5182 2.7120 3.9888 1.7433 2.7037 5.3974 4.8550 5.6008 2.8509 2.8502
H9 1.0845 2.1431 2.1431 3.3757 3.3757 3.8710 4.8550 4.8550 2.4834 2.4834 4.9528
H10 2.1585 1.0827 3.4046 2.1474 3.8575 3.4016 2.8509 5.6008 2.4834 4.3061 4.2941
H11 2.1585 3.4046 1.0827 3.8575 2.1474 3.4016 5.6008 2.8509 2.4834 4.3061 4.2941
H12 3.8684 3.4059 3.4059 2.1547 2.1547 1.0818 2.8502 2.8502 4.9528 4.2941 4.2941
Maximum atom distance is 5.6008Å 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 118.786 C1 C3 C5 118.786
C2 C1 C3 120.993 C2 C4 C6 121.592
C2 C4 Cl7 119.512 C3 C5 C6 121.592
C3 C5 Cl8 119.512 C4 C6 C5 118.250
C6 C4 Cl7 118.896 C6 C5 Cl8 118.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.100 C1 C3 H11 121.100
C2 C1 H9 119.503 C3 C1 H9 119.503
C4 C2 H10 120.113 C4 C6 H12 120.875
C5 C3 H11 120.113 C5 C6 H12 120.875

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