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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

CID/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6953 -0.0256   -0.0256 0.6953 0.0000
C2 0.0000 -0.6953 -0.0256   -0.0256 -0.6953 0.0000
C3 0.0000 1.3887 1.1811   1.1811 1.3887 0.0000
C4 0.0000 -1.3887 1.1811   1.1811 -1.3887 0.0000
C5 0.0000 0.6965 2.3855   2.3855 0.6965 0.0000
C6 0.0000 -0.6965 2.3855   2.3855 -0.6965 0.0000
Cl7 0.0000 1.6029 -1.5133   -1.5133 1.6029 0.0000
Cl8 0.0000 -1.6029 -1.5133   -1.5133 -1.6029 0.0000
H9 0.0000 2.4668 1.1636   1.1636 2.4668 0.0000
H10 0.0000 -2.4668 1.1636   1.1636 -2.4668 0.0000
H11 0.0000 1.2426 3.3158   3.3158 1.2426 0.0000
H12 0.0000 -1.2426 3.3158   3.3158 -1.2426 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3907 1.3917 2.4082 2.4111 2.7840 1.7427 2.7377 2.1336 3.3783 3.3859 3.8627
C2 1.3907 2.4082 1.3917 2.7840 2.4111 2.7377 1.7427 3.3783 2.1336 3.8627 3.3859
C3 1.3917 2.4082 2.7775 1.3892 2.4081 2.7029 4.0261 1.0782 3.8555 2.1397 3.3883
C4 2.4082 1.3917 2.7775 2.4081 1.3892 4.0261 2.7029 3.8555 1.0782 3.3883 2.1397
C5 2.4111 2.7840 1.3892 2.4081 1.3930 4.0027 4.5263 2.1510 3.3911 1.0788 2.1507
C6 2.7840 2.4111 2.4081 1.3892 1.3930 4.5263 4.0027 3.3911 2.1510 2.1507 1.0788
Cl7 1.7427 2.7377 2.7029 4.0261 4.0027 4.5263 3.2058 2.8128 4.8711 4.8425 5.6051
Cl8 2.7377 1.7427 4.0261 2.7029 4.5263 4.0027 3.2058 4.8711 2.8128 5.6051 4.8425
H9 2.1336 3.3783 1.0782 3.8555 2.1510 3.3911 2.8128 4.8711 4.9335 2.4760 4.2885
H10 3.3783 2.1336 3.8555 1.0782 3.3911 2.1510 4.8711 2.8128 4.9335 4.2885 2.4760
H11 3.3859 3.8627 2.1397 3.3883 1.0788 2.1507 4.8425 5.6051 2.4760 4.2885 2.4851
H12 3.8627 3.3859 3.3883 2.1397 2.1507 1.0788 5.6051 4.8425 4.2885 2.4760 2.4851
Maximum atom distance is 5.6051Å 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 119.883 C1 C2 Cl8 121.386
C1 C3 C5 120.229 C2 C1 C3 119.883
C2 C1 Cl7 121.386 C2 C4 C6 120.229
C3 C1 Cl7 118.731 C3 C5 C6 119.888
C4 C2 Cl8 118.731 C4 C6 C5 119.888
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.953 C2 C4 H10 118.953
C3 C5 H11 119.700 C4 C6 H12 119.700
C5 C3 H9 120.819 C5 C6 H12 120.411
C6 C4 H10 120.819 C6 C5 H11 120.411

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