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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

BLYP/STO-3G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4272   1.4272 0.0000 0.0000
C2 0.0000 0.0000 -1.4272   -1.4272 0.0000 0.0000
C3 0.0000 1.2461 0.7071   0.7071 1.2461 0.0000
C4 0.0000 -1.2461 0.7071   0.7071 -1.2461 0.0000
C5 0.0000 -1.2461 -0.7071   -0.7071 -1.2461 0.0000
C6 0.0000 1.2461 -0.7071   -0.7071 1.2461 0.0000
F7 0.0000 0.0000 2.8108   2.8108 0.0000 0.0000
F8 0.0000 0.0000 -2.8108   -2.8108 0.0000 0.0000
H9 0.0000 2.1984 1.2695   1.2695 2.1984 0.0000
H10 0.0000 -2.1984 1.2695   1.2695 -2.1984 0.0000
H11 0.0000 -2.1984 -1.2695   -1.2695 -2.1984 0.0000
H12 0.0000 2.1984 -1.2695   -1.2695 2.1984 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.8544 1.4392 1.4392 2.4714 2.4714 1.3836 4.2380 2.2041 2.2041 3.4793 3.4793
C2 2.8544 2.4714 2.4714 1.4392 1.4392 4.2380 1.3836 3.4793 3.4793 2.2041 2.2041
C3 1.4392 2.4714 2.4922 2.8655 1.4141 2.4451 3.7321 1.1060 3.4901 3.9713 2.1940
C4 1.4392 2.4714 2.4922 1.4141 2.8655 2.4451 3.7321 3.4901 1.1060 2.1940 3.9713
C5 2.4714 1.4392 2.8655 1.4141 2.4922 3.7321 2.4451 3.9713 2.1940 1.1060 3.4901
C6 2.4714 1.4392 1.4141 2.8655 2.4922 3.7321 2.4451 2.1940 3.9713 3.4901 1.1060
F7 1.3836 4.2380 2.4451 2.4451 3.7321 3.7321 5.6216 2.6849 2.6849 4.6349 4.6349
F8 4.2380 1.3836 3.7321 3.7321 2.4451 2.4451 5.6216 4.6349 4.6349 2.6849 2.6849
H9 2.2041 3.4793 1.1060 3.4901 3.9713 2.1940 2.6849 4.6349 4.3968 5.0773 2.5390
H10 2.2041 3.4793 3.4901 1.1060 2.1940 3.9713 2.6849 4.6349 4.3968 2.5390 5.0773
H11 3.4793 2.2041 3.9713 2.1940 1.1060 3.4901 4.6349 2.6849 5.0773 2.5390 4.3968
H12 3.4793 2.2041 2.1940 3.9713 3.4901 1.1060 4.6349 2.6849 2.5390 5.0773 4.3968
Maximum atom distance is 5.6216Å 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 120.024 C1 C4 C5 120.024
C2 C5 C4 120.024 C2 C6 C3 120.024
C3 C1 C4 119.953 C3 C1 F7 120.024
C4 C1 F7 120.024 C5 C2 C6 119.953
C5 C2 F8 120.024 C6 C2 F8 120.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.410 C1 C4 H10 119.410
C2 C5 H11 119.410 C2 C6 H12 119.410
C3 C6 H12 120.567 C4 C5 H11 120.567
C5 C4 H10 120.567 C6 C3 H9 120.567

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