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Geometry for C6H4F2 (1,4-difluorobenzene) 1Ag D2H

1910171554
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N

B3PW91/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3822   1.3822 0.0000 0.0000
C2 0.0000 0.0000 -1.3822   -1.3822 0.0000 0.0000
C3 0.0000 1.2073 0.6955   0.6955 1.2073 0.0000
C4 0.0000 -1.2073 0.6955   0.6955 -1.2073 0.0000
C5 0.0000 -1.2073 -0.6955   -0.6955 -1.2073 0.0000
C6 0.0000 1.2073 -0.6955   -0.6955 1.2073 0.0000
F7 0.0000 0.0000 2.7491   2.7491 0.0000 0.0000
F8 0.0000 0.0000 -2.7491   -2.7491 0.0000 0.0000
H9 0.0000 2.1353 1.2523   1.2523 2.1353 0.0000
H10 0.0000 -2.1353 1.2523   1.2523 -2.1353 0.0000
H11 0.0000 -2.1353 -1.2523   -1.2523 -2.1353 0.0000
H12 0.0000 2.1353 -1.2523   -1.2523 2.1353 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7644 1.3889 1.3889 2.4030 2.4030 1.3669 4.1313 2.1393 2.1393 3.3912 3.3912
C2 2.7644 2.4030 2.4030 1.3889 1.3889 4.1313 1.3669 3.3912 3.3912 2.1393 2.1393
C3 1.3889 2.4030 2.4146 2.7866 1.3910 2.3822 3.6501 1.0823 3.3887 3.8687 2.1576
C4 1.3889 2.4030 2.4146 1.3910 2.7866 2.3822 3.6501 3.3887 1.0823 2.1576 3.8687
C5 2.4030 1.3889 2.7866 1.3910 2.4146 3.6501 2.3822 3.8687 2.1576 1.0823 3.3887
C6 2.4030 1.3889 1.3910 2.7866 2.4146 3.6501 2.3822 2.1576 3.8687 3.3887 1.0823
F7 1.3669 4.1313 2.3822 2.3822 3.6501 3.6501 5.4982 2.6077 2.6077 4.5355 4.5355
F8 4.1313 1.3669 3.6501 3.6501 2.3822 2.3822 5.4982 4.5355 4.5355 2.6077 2.6077
H9 2.1393 3.3912 1.0823 3.3887 3.8687 2.1576 2.6077 4.5355 4.2707 4.9509 2.5046
H10 2.1393 3.3912 3.3887 1.0823 2.1576 3.8687 2.6077 4.5355 4.2707 2.5046 4.9509
H11 3.3912 2.1393 3.8687 2.1576 1.0823 3.3887 4.5355 2.6077 4.9509 2.5046 4.2707
H12 3.3912 2.1393 2.1576 3.8687 3.3887 1.0823 4.5355 2.6077 2.5046 4.9509 4.2707
Maximum atom distance is 5.4982Å between atoms F7 and F8.
picture of 1,4-difluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 119.630 C1 C4 C5 119.630
C2 C5 C4 119.630 C2 C6 C3 119.630
C3 C1 C4 120.740 C3 C1 F7 119.630
C4 C1 F7 119.630 C5 C2 C6 120.740
C5 C2 F8 119.630 C6 C2 F8 119.630
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.406 C1 C4 H10 119.406
C2 C5 H11 119.406 C2 C6 H12 119.406
C3 C6 H12 120.964 C4 C5 H11 120.964
C5 C4 H10 120.964 C6 C3 H9 120.964

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