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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

QCISD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0795   2.0795 0.0000 0.0000
C2 0.0000 1.2145 1.3909   1.3909 0.0000 1.2145
C3 0.0000 -1.2145 1.3909   1.3909 0.0000 -1.2145
C4 0.0000 1.1978 -0.0038   -0.0038 0.0000 1.1978
C5 0.0000 -1.1978 -0.0038   -0.0038 0.0000 -1.1978
C6 0.0000 0.0000 -0.7182   -0.7182 0.0000 0.0000
Cl7 0.0000 2.7054 -0.8831   -0.8831 0.0000 2.7054
Cl8 0.0000 -2.7054 -0.8831   -0.8831 0.0000 -2.7054
H9 0.0000 0.0000 3.1679   3.1679 0.0000 0.0000
H10 0.0000 2.1614 1.9249   1.9249 0.0000 2.1614
H11 0.0000 -2.1614 1.9249   1.9249 0.0000 -2.1614
H12 0.0000 0.0000 -1.8046   -1.8046 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3961 1.3961 2.4031 2.4031 2.7977 4.0120 4.0120 1.0884 2.1669 2.1669 3.8841
C2 1.3961 2.4289 1.3948 2.7864 2.4338 2.7192 4.5317 2.1524 1.0871 3.4178 3.4185
C3 1.3961 2.4289 2.7864 1.3948 2.4338 4.5317 2.7192 2.1524 3.4178 1.0871 3.4185
C4 2.4031 1.3948 2.7864 2.3956 1.3947 1.7453 4.0010 3.3903 2.1560 3.8735 2.1628
C5 2.4031 2.7864 1.3948 2.3956 1.3947 4.0010 1.7453 3.3903 3.8735 2.1560 2.1628
C6 2.7977 2.4338 2.4338 1.3947 1.3947 2.7104 2.7104 3.8861 3.4143 3.4143 1.0864
Cl7 4.0120 2.7192 4.5317 1.7453 4.0010 2.7104 5.4108 4.8714 2.8603 5.6187 2.8580
Cl8 4.0120 4.5317 2.7192 4.0010 1.7453 2.7104 5.4108 4.8714 5.6187 2.8603 2.8580
H9 1.0884 2.1524 2.1524 3.3903 3.3903 3.8861 4.8714 4.8714 2.4933 2.4933 4.9725
H10 2.1669 1.0871 3.4178 2.1560 3.8735 3.4143 2.8603 5.6187 2.4933 4.3227 4.3105
H11 2.1669 3.4178 1.0871 3.8735 2.1560 3.4143 5.6187 2.8603 2.4933 4.3227 4.3105
H12 3.8841 3.4185 3.4185 2.1628 2.1628 1.0864 2.8580 2.8580 4.9725 4.3105 4.3105
Maximum atom distance is 5.6187Å 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 118.868 C1 C3 C5 118.868
C2 C1 C3 120.896 C2 C4 C6 121.497
C2 C4 Cl7 119.570 C3 C5 C6 121.497
C3 C5 Cl8 119.570 C4 C6 C5 118.375
C6 C4 Cl7 118.933 C6 C5 Cl8 118.933
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.027 C1 C3 H11 121.027
C2 C1 H9 119.552 C3 C1 H9 119.552
C4 C2 H10 120.105 C4 C6 H12 120.813
C5 C3 H11 120.105 C5 C6 H12 120.813

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