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Geometry for C6H4Cl2 (1,4-dichlorobenzene) 1AG D2H

1910171554
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N

TPSSh/6-311G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3803   1.3803 0.0000 0.0000
C2 0.0000 0.0000 -1.3803   -1.3803 0.0000 0.0000
C3 0.0000 1.2131 0.6966   0.6966 1.2131 0.0000
C4 0.0000 -1.2131 0.6966   0.6966 -1.2131 0.0000
C5 0.0000 -1.2131 -0.6966   -0.6966 -1.2131 0.0000
C6 0.0000 1.2131 -0.6966   -0.6966 1.2131 0.0000
Cl7 0.0000 0.0000 3.1313   3.1313 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1313   -3.1313 0.0000 0.0000
H9 0.0000 2.1471 1.2444   1.2444 2.1471 0.0000
H10 0.0000 -2.1471 1.2444   1.2444 -2.1471 0.0000
H11 0.0000 -2.1471 -1.2444   -1.2444 -2.1471 0.0000
H12 0.0000 2.1471 -1.2444   -1.2444 2.1471 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7605 1.3925 1.3925 2.4052 2.4052 1.7510 4.5115 2.1514 2.1514 3.3910 3.3910
C2 2.7605 2.4052 2.4052 1.3925 1.3925 4.5115 1.7510 3.3910 3.3910 2.1514 2.1514
C3 1.3925 2.4052 2.4262 2.7977 1.3932 2.7202 4.0155 1.0828 3.4045 3.8805 2.1540
C4 1.3925 2.4052 2.4262 1.3932 2.7977 2.7202 4.0155 3.4045 1.0828 2.1540 3.8805
C5 2.4052 1.3925 2.7977 1.3932 2.4262 4.0155 2.7202 3.8805 2.1540 1.0828 3.4045
C6 2.4052 1.3925 1.3932 2.7977 2.4262 4.0155 2.7202 2.1540 3.8805 3.4045 1.0828
Cl7 1.7510 4.5115 2.7202 2.7202 4.0155 4.0155 6.2626 2.8583 2.8583 4.8741 4.8741
Cl8 4.5115 1.7510 4.0155 4.0155 2.7202 2.7202 6.2626 4.8741 4.8741 2.8583 2.8583
H9 2.1514 3.3910 1.0828 3.4045 3.8805 2.1540 2.8583 4.8741 4.2941 4.9633 2.4889
H10 2.1514 3.3910 3.4045 1.0828 2.1540 3.8805 2.8583 4.8741 4.2941 2.4889 4.9633
H11 3.3910 2.1514 3.8805 2.1540 1.0828 3.4045 4.8741 2.8583 4.9633 2.4889 4.2941
H12 3.3910 2.1514 2.1540 3.8805 3.4045 1.0828 4.8741 2.8583 2.4889 4.9633 4.2941
Maximum atom distance is 6.2626Å between atoms Cl7 and Cl8.
picture of 1,4-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 119.405 C1 C4 C5 119.405
C2 C5 C4 119.405 C2 C6 C3 119.405
C3 C1 C4 121.190 C3 C1 Cl7 119.405
C4 C1 Cl7 119.405 C5 C2 C6 121.190
C5 C2 Cl8 119.405 C6 C2 Cl8 119.405
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.199 C1 C4 H10 120.199
C2 C5 H11 120.199 C2 C6 H12 120.199
C3 C6 H12 120.395 C4 C5 H11 120.395
C5 C4 H10 120.395 C6 C3 H9 120.395

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