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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

MP2/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7201 -0.0159   -0.0159 0.7201 0.0000
C2 0.0000 -0.7201 -0.0159   -0.0159 -0.7201 0.0000
C3 0.0000 1.4422 1.2301   1.2301 1.4422 0.0000
C4 0.0000 -1.4422 1.2301   1.2301 -1.4422 0.0000
C5 0.0000 0.7209 2.4758   2.4758 0.7209 0.0000
C6 0.0000 -0.7209 2.4758   2.4758 -0.7209 0.0000
Cl7 0.0000 1.6846 -1.5751   -1.5751 1.6846 0.0000
Cl8 0.0000 -1.6846 -1.5751   -1.5751 -1.6846 0.0000
H9 0.0000 2.5404 1.2130   1.2130 2.5404 0.0000
H10 0.0000 -2.5404 1.2130   1.2130 -2.5404 0.0000
H11 0.0000 1.2782 3.4241   3.4241 1.2782 0.0000
H12 0.0000 -1.2782 3.4241   3.4241 -1.2782 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4402 1.4401 2.4956 2.4917 2.8783 1.8335 2.8660 2.1963 3.4844 3.4849 3.9783
C2 1.4402 2.4956 1.4401 2.8783 2.4917 2.8660 1.8335 3.4844 2.1963 3.9783 3.4849
C3 1.4401 2.4956 2.8844 1.4395 2.4961 2.8157 4.2007 1.0983 3.9827 2.2001 3.4949
C4 2.4956 1.4401 2.8844 2.4961 1.4395 4.2007 2.8157 3.9827 1.0983 3.4949 2.2001
C5 2.4917 2.8783 1.4395 2.4961 1.4418 4.1640 4.7113 2.2148 3.4972 1.0999 2.2126
C6 2.8783 2.4917 2.4961 1.4395 1.4418 4.7113 4.1640 3.4972 2.2148 2.2126 1.0999
Cl7 1.8335 2.8660 2.8157 4.2007 4.1640 4.7113 3.3692 2.9166 5.0621 5.0157 5.8112
Cl8 2.8660 1.8335 4.2007 2.8157 4.7113 4.1640 3.3692 5.0621 2.9166 5.8112 5.0157
H9 2.1963 3.4844 1.0983 3.9827 2.2148 3.4972 2.9166 5.0621 5.0809 2.5459 4.4126
H10 3.4844 2.1963 3.9827 1.0983 3.4972 2.2148 5.0621 2.9166 5.0809 4.4126 2.5459
H11 3.4849 3.9783 2.2001 3.4949 1.0999 2.2126 5.0157 5.8112 2.5459 4.4126 2.5565
H12 3.9783 3.4849 3.4949 2.2001 2.2126 1.0999 5.8112 5.0157 4.4126 2.5459 2.5565
Maximum atom distance is 5.8112Å 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 120.095 C1 C2 Cl8 121.739
C1 C3 C5 119.832 C2 C1 C3 120.095
C2 C1 Cl7 121.739 C2 C4 C6 119.832
C3 C1 Cl7 118.166 C3 C5 C6 120.073
C4 C2 Cl8 118.166 C4 C6 C5 120.073
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.206 C2 C4 H10 119.206
C3 C5 H11 119.481 C4 C6 H12 119.481
C5 C3 H9 120.962 C5 C6 H12 120.446
C6 C4 H10 120.962 C6 C5 H11 120.446

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