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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

PBEPBE/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.1060   2.1060 0.0000 0.0000
C2 0.0000 1.2216 1.4111   1.4111 0.0000 1.2216
C3 0.0000 -1.2216 1.4111   1.4111 0.0000 -1.2216
C4 0.0000 1.1912 0.0151   0.0151 0.0000 1.1912
C5 0.0000 -1.1912 0.0151   0.0151 0.0000 -1.1912
C6 0.0000 0.0000 -0.7145   -0.7145 0.0000 0.0000
Cl7 0.0000 2.7697 -0.9040   -0.9040 0.0000 2.7697
Cl8 0.0000 -2.7697 -0.9040   -0.9040 0.0000 -2.7697
H9 0.0000 0.0000 3.1982   3.1982 0.0000 0.0000
H10 0.0000 2.1752 1.9396   1.9396 0.0000 2.1752
H11 0.0000 -2.1752 1.9396   1.9396 0.0000 -2.1752
H12 0.0000 0.0000 -1.8035   -1.8035 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4054 1.4054 2.4064 2.4064 2.8205 4.0904 4.0904 1.0921 2.1816 2.1816 3.9095
C2 1.4054 2.4432 1.3963 2.7875 2.4516 2.7850 4.6141 2.1647 1.0903 3.4377 3.4389
C3 1.4054 2.4432 2.7875 1.3963 2.4516 4.6141 2.7850 2.1647 3.4377 1.0903 3.4389
C4 2.4064 1.3963 2.7875 2.3824 1.3969 1.8266 4.0661 3.3986 2.1615 3.8777 2.1740
C5 2.4064 2.7875 1.3963 2.3824 1.3969 4.0661 1.8266 3.3986 3.8777 2.1615 2.1740
C6 2.8205 2.4516 2.4516 1.3969 1.3969 2.7762 2.7762 3.9126 3.4316 3.4316 1.0890
Cl7 4.0904 2.7850 4.6141 1.8266 4.0661 2.7762 5.5394 4.9497 2.9051 5.7043 2.9121
Cl8 4.0904 4.6141 2.7850 4.0661 1.8266 2.7762 5.5394 4.9497 5.7043 2.9051 2.9121
H9 1.0921 2.1647 2.1647 3.3986 3.3986 3.9126 4.9497 4.9497 2.5131 2.5131 5.0017
H10 2.1816 1.0903 3.4377 2.1615 3.8777 3.4316 2.9051 5.7043 2.5131 4.3504 4.3293
H11 2.1816 3.4377 1.0903 3.8777 2.1615 3.4316 5.7043 2.9051 2.5131 4.3504 4.3293
H12 3.9095 3.4389 3.4389 2.1740 2.1740 1.0890 2.9121 2.9121 5.0017 4.3293 4.3293
Maximum atom distance is 5.7043Å 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 118.385 C1 C3 C5 118.385
C2 C1 C3 120.732 C2 C4 C6 122.736
C2 C4 Cl7 118.962 C3 C5 C6 122.736
C3 C5 Cl8 118.962 C4 C6 C5 117.026
C6 C4 Cl7 118.302 C6 C5 Cl8 118.302
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.370 C1 C3 H11 121.370
C2 C1 H9 119.634 C3 C1 H9 119.634
C4 C2 H10 120.245 C4 C6 H12 121.487
C5 C3 H11 120.245 C5 C6 H12 121.487

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