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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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7048 -0.0302   -0.0302 0.7048 0.0000
C2 0.0000 -0.7048 -0.0302   -0.0302 -0.7048 0.0000
C3 0.0000 1.4011 1.1886   1.1886 1.4011 0.0000
C4 0.0000 -1.4011 1.1886   1.1886 -1.4011 0.0000
C5 0.0000 0.7009 2.4001   2.4001 0.7009 0.0000
C6 0.0000 -0.7009 2.4001   2.4001 -0.7009 0.0000
Cl7 0.0000 1.6118 -1.5214   -1.5214 1.6118 0.0000
Cl8 0.0000 -1.6118 -1.5214   -1.5214 -1.6118 0.0000
H9 0.0000 2.4941 1.1704   1.1704 2.4941 0.0000
H10 0.0000 -2.4941 1.1704   1.1704 -2.4941 0.0000
H11 0.0000 1.2559 3.3430   3.3430 1.2559 0.0000
H12 0.0000 -1.2559 3.3430   3.3430 -1.2559 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4096 1.4037 2.4332 2.4304 2.8076 1.7454 2.7551 2.1548 3.4169 3.4180 3.9017
C2 1.4096 2.4332 1.4037 2.8076 2.4304 2.7551 1.7454 3.4169 2.1548 3.9017 3.4180
C3 1.4037 2.4332 2.8021 1.3993 2.4261 2.7182 4.0524 1.0932 3.8952 2.1593 3.4206
C4 2.4332 1.4037 2.8021 2.4261 1.3993 4.0524 2.7182 3.8952 1.0932 3.4206 2.1593
C5 2.4304 2.8076 1.3993 2.4261 1.4018 4.0260 4.5527 2.1744 3.4235 1.0941 2.1721
C6 2.8076 2.4304 2.4261 1.3993 1.4018 4.5527 4.0260 3.4235 2.1744 2.1721 1.0941
Cl7 1.7454 2.7551 2.7182 4.0524 4.0260 4.5527 3.2236 2.8328 4.9097 4.8774 5.6468
Cl8 2.7551 1.7454 4.0524 2.7182 4.5527 4.0260 3.2236 4.9097 2.8328 5.6468 4.8774
H9 2.1548 3.4169 1.0932 3.8952 2.1744 3.4235 2.8328 4.9097 4.9883 2.5007 4.3339
H10 3.4169 2.1548 3.8952 1.0932 3.4235 2.1744 4.9097 2.8328 4.9883 4.3339 2.5007
H11 3.4180 3.9017 2.1593 3.4206 1.0941 2.1721 4.8774 5.6468 2.5007 4.3339 2.5118
H12 3.9017 3.4180 3.4206 2.1593 2.1721 1.0941 5.6468 4.8774 4.3339 2.5007 2.5118
Maximum atom distance is 5.6468Å 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 119.736 C1 C2 Cl8 121.309
C1 C3 C5 120.240 C2 C1 C3 119.736
C2 C1 Cl7 121.309 C2 C4 C6 120.240
C3 C1 Cl7 118.955 C3 C5 C6 120.024
C4 C2 Cl8 118.955 C4 C6 C5 120.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.782 C2 C4 H10 118.782
C3 C5 H11 119.493 C4 C6 H12 119.493
C5 C3 H9 120.978 C5 C6 H12 120.483
C6 C4 H10 120.978 C6 C5 H11 120.483

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