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Geometry for C6H4Cl2 (1,2-dichlorobenzene) 1A1 C2V

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

B3PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7010 -0.0297   -0.0297 0.7010 0.0000
C2 0.0000 -0.7010 -0.0297   -0.0297 -0.7010 0.0000
C3 0.0000 1.3938 1.1830   1.1830 1.3938 0.0000
C4 0.0000 -1.3938 1.1830   1.1830 -1.3938 0.0000
C5 0.0000 0.6976 2.3890   2.3890 0.6976 0.0000
C6 0.0000 -0.6976 2.3890   2.3890 -0.6976 0.0000
Cl7 0.0000 1.6022 -1.5145   -1.5145 1.6022 0.0000
Cl8 0.0000 -1.6022 -1.5145   -1.5145 -1.6022 0.0000
H9 0.0000 2.4843 1.1642   1.1642 2.4843 0.0000
H10 0.0000 -2.4843 1.1642   1.1642 -2.4843 0.0000
H11 0.0000 1.2511 3.3298   3.3298 1.2511 0.0000
H12 0.0000 -1.2511 3.3298   3.3298 -1.2511 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4020 1.3967 2.4205 2.4187 2.7939 1.7369 2.7403 2.1460 3.4016 3.4043 3.8855
C2 1.4020 2.4205 1.3967 2.7939 2.4187 2.7403 1.7369 3.4016 2.1460 3.8855 3.4043
C3 1.3967 2.4205 2.7877 1.3926 2.4142 2.7055 4.0315 1.0906 3.8781 2.1516 3.4066
C4 2.4205 1.3967 2.7877 2.4142 1.3926 4.0315 2.7055 3.8781 1.0906 3.4066 2.1516
C5 2.4187 2.7939 1.3926 2.4142 1.3951 4.0070 4.5306 2.1662 3.4094 1.0916 2.1639
C6 2.7939 2.4187 2.4142 1.3926 1.3951 4.5306 4.0070 3.4094 2.1662 2.1639 1.0916
Cl7 1.7369 2.7403 2.7055 4.0315 4.0070 4.5306 3.2044 2.8202 4.8862 4.8571 5.6222
Cl8 2.7403 1.7369 4.0315 2.7055 4.5306 4.0070 3.2044 4.8862 2.8202 5.6222 4.8571
H9 2.1460 3.4016 1.0906 3.8781 2.1662 3.4094 2.8202 4.8862 4.9685 2.4921 4.3177
H10 3.4016 2.1460 3.8781 1.0906 3.4094 2.1662 4.8862 2.8202 4.9685 4.3177 2.4921
H11 3.4043 3.8855 2.1516 3.4066 1.0916 2.1639 4.8571 5.6222 2.4921 4.3177 2.5022
H12 3.8855 3.4043 3.4066 2.1516 2.1639 1.0916 5.6222 4.8571 4.3177 2.4921 2.5022
Maximum atom distance is 5.6222Å between atoms Cl7 and H12.
picture of 1,2-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 119.741 C1 C2 Cl8 121.256
C1 C3 C5 120.260 C2 C1 C3 119.741
C2 C1 Cl7 121.256 C2 C4 C6 120.260
C3 C1 Cl7 119.002 C3 C5 C6 119.999
C4 C2 Cl8 119.002 C4 C6 C5 119.999
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.755 C2 C4 H10 118.755
C3 C5 H11 119.531 C4 C6 H12 119.531
C5 C3 H9 120.985 C5 C6 H12 120.470
C6 C4 H10 120.985 C6 C5 H11 120.470

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