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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

BLYP/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 2.0932   2.0932 0.0000 0.0000
C2 0.0000 1.2207 1.4027   1.4027 0.0000 1.2207
C3 0.0000 -1.2207 1.4027   1.4027 0.0000 -1.2207
C4 0.0000 1.2005 0.0023   0.0023 0.0000 1.2005
C5 0.0000 -1.2005 0.0023   0.0023 0.0000 -1.2005
C6 0.0000 0.0000 -0.7201   -0.7201 0.0000 0.0000
Cl7 0.0000 2.7370 -0.8926   -0.8926 0.0000 2.7370
Cl8 0.0000 -2.7370 -0.8926   -0.8926 0.0000 -2.7370
H9 0.0000 0.0000 3.1834   3.1834 0.0000 0.0000
H10 0.0000 2.1684 1.9371   1.9371 0.0000 2.1684
H11 0.0000 -2.1684 1.9371   1.9371 0.0000 -2.1684
H12 0.0000 0.0000 -1.8071   -1.8071 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4024 1.4024 2.4110 2.4110 2.8133 4.0505 4.0505 1.0902 2.1740 2.1740 3.9003
C2 1.4024 2.4413 1.4006 2.7970 2.4488 2.7510 4.5752 2.1589 1.0880 3.4309 3.4341
C3 1.4024 2.4413 2.7970 1.4006 2.4488 4.5752 2.7510 2.1589 3.4309 1.0880 3.4341
C4 2.4110 1.4006 2.7970 2.4009 1.4011 1.7782 4.0379 3.4000 2.1634 3.8849 2.1714
C5 2.4110 2.7970 1.4006 2.4009 1.4011 4.0379 1.7782 3.4000 3.8849 2.1634 2.1714
C6 2.8133 2.4488 2.4488 1.4011 1.4011 2.7425 2.7425 3.9035 3.4297 3.4297 1.0870
Cl7 4.0505 2.7510 4.5752 1.7782 4.0379 2.7425 5.4741 4.9097 2.8863 5.6631 2.8857
Cl8 4.0505 4.5752 2.7510 4.0379 1.7782 2.7425 5.4741 4.9097 5.6631 2.8863 2.8857
H9 1.0902 2.1589 2.1589 3.4000 3.4000 3.9035 4.9097 4.9097 2.5010 2.5010 4.9904
H10 2.1740 1.0880 3.4309 2.1634 3.8849 3.4297 2.8863 5.6631 2.5010 4.3368 4.3267
H11 2.1740 3.4309 1.0880 3.8849 2.1634 3.4297 5.6631 2.8863 2.5010 4.3368 4.3267
H12 3.9003 3.4341 3.4341 2.1714 2.1714 1.0870 2.8857 2.8857 4.9904 4.3267 4.3267
Maximum atom distance is 5.6631Å 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 118.669 C1 C3 C5 118.669
C2 C1 C3 121.009 C2 C4 C6 121.865
C2 C4 Cl7 119.391 C3 C5 C6 121.865
C3 C5 Cl8 119.391 C4 C6 C5 117.923
C6 C4 Cl7 118.744 C6 C5 Cl8 118.744
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.089 C1 C3 H11 121.089
C2 C1 H9 119.496 C3 C1 H9 119.496
C4 C2 H10 120.242 C4 C6 H12 121.038
C5 C3 H11 120.242 C5 C6 H12 121.038

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