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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

B2PLYP/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6997 -0.0246   -0.0246 0.6997 0.0000
C2 0.0000 -0.6997 -0.0246   -0.0246 -0.6997 0.0000
C3 0.0000 1.3965 1.1875   1.1875 1.3965 0.0000
C4 0.0000 -1.3965 1.1875   1.1875 -1.3965 0.0000
C5 0.0000 0.6995 2.3969   2.3969 0.6995 0.0000
C6 0.0000 -0.6995 2.3969   2.3969 -0.6995 0.0000
Cl7 0.0000 1.6058 -1.5211   -1.5211 1.6058 0.0000
Cl8 0.0000 -1.6058 -1.5211   -1.5211 -1.6058 0.0000
H9 0.0000 2.4780 1.1690   1.1690 2.4780 0.0000
H10 0.0000 -2.4780 1.1690   1.1690 -2.4780 0.0000
H11 0.0000 1.2471 3.3302   3.3302 1.2471 0.0000
H12 0.0000 -1.2471 3.3302   3.3302 -1.2471 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3994 1.3981 2.4215 2.4214 2.7966 1.7494 2.7486 2.1417 3.3945 3.3992 3.8788
C2 1.3994 2.4215 1.3981 2.7966 2.4214 2.7486 1.7494 3.3945 2.1417 3.8788 3.3992
C3 1.3981 2.4215 2.7931 1.3958 2.4199 2.7167 4.0436 1.0816 3.8746 2.1479 3.4030
C4 2.4215 1.3981 2.7931 2.4199 1.3958 4.0436 2.7167 3.8746 1.0816 3.4030 2.1479
C5 2.4214 2.7966 1.3958 2.4199 1.3990 4.0214 4.5458 2.1612 3.4065 1.0822 2.1589
C6 2.7966 2.4214 2.4199 1.3958 1.3990 4.5458 4.0214 3.4065 2.1612 2.1589 1.0822
Cl7 1.7494 2.7486 2.7167 4.0436 4.0214 4.5458 3.2116 2.8279 4.8902 4.8646 5.6280
Cl8 2.7486 1.7494 4.0436 2.7167 4.5458 4.0214 3.2116 4.8902 2.8279 5.6280 4.8646
H9 2.1417 3.3945 1.0816 3.8746 2.1612 3.4065 2.8279 4.8902 4.9560 2.4872 4.3067
H10 3.3945 2.1417 3.8746 1.0816 3.4065 2.1612 4.8902 2.8279 4.9560 4.3067 2.4872
H11 3.3992 3.8788 2.1479 3.4030 1.0822 2.1589 4.8646 5.6280 2.4872 4.3067 2.4943
H12 3.8788 3.3992 3.4030 2.1479 2.1589 1.0822 5.6280 4.8646 4.3067 2.4872 2.4943
Maximum atom distance is 5.6280Å 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 119.895 C1 C2 Cl8 121.194
C1 C3 C5 120.147 C2 C1 C3 119.895
C2 C1 Cl7 121.194 C2 C4 C6 120.147
C3 C1 Cl7 118.912 C3 C5 C6 119.958
C4 C2 Cl8 118.912 C4 C6 C5 119.958
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.912 C2 C4 H10 118.912
C3 C5 H11 119.642 C4 C6 H12 119.642
C5 C3 H9 120.941 C5 C6 H12 120.400
C6 C4 H10 120.941 C6 C5 H11 120.400

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