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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

wB97X-D/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3652   1.3652 0.0000 0.0000
C2 0.0000 0.0000 -1.3652   -1.3652 0.0000 0.0000
C3 0.0000 1.2161 0.6970   0.6970 1.2161 0.0000
C4 0.0000 -1.2161 0.6970   0.6970 -1.2161 0.0000
C5 0.0000 -1.2161 -0.6970   -0.6970 -1.2161 0.0000
C6 0.0000 1.2161 -0.6970   -0.6970 1.2161 0.0000
F7 0.0000 0.0000 2.7173   2.7173 0.0000 0.0000
F8 0.0000 0.0000 -2.7173   -2.7173 0.0000 0.0000
H9 0.0000 2.1465 1.2618   1.2618 2.1465 0.0000
H10 0.0000 -2.1465 1.2618   1.2618 -2.1465 0.0000
H11 0.0000 -2.1465 -1.2618   -1.2618 -2.1465 0.0000
H12 0.0000 2.1465 -1.2618   -1.2618 2.1465 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7305 1.3875 1.3875 2.3941 2.3941 1.3521 4.0826 2.1490 2.1490 3.3925 3.3925
C2 2.7305 2.3941 2.3941 1.3875 1.3875 4.0826 1.3521 3.3925 3.3925 2.1490 2.1490
C3 1.3875 2.3941 2.4321 2.8033 1.3941 2.3580 3.6244 1.0884 3.4097 3.8915 2.1686
C4 1.3875 2.3941 2.4321 1.3941 2.8033 2.3580 3.6244 3.4097 1.0884 2.1686 3.8915
C5 2.3941 1.3875 2.8033 1.3941 2.4321 3.6244 2.3580 3.8915 2.1686 1.0884 3.4097
C6 2.3941 1.3875 1.3941 2.8033 2.4321 3.6244 2.3580 2.1686 3.8915 3.4097 1.0884
F7 1.3521 4.0826 2.3580 2.3580 3.6244 3.6244 5.4346 2.5935 2.5935 4.5212 4.5212
F8 4.0826 1.3521 3.6244 3.6244 2.3580 2.3580 5.4346 4.5212 4.5212 2.5935 2.5935
H9 2.1490 3.3925 1.0884 3.4097 3.8915 2.1686 2.5935 4.5212 4.2930 4.9798 2.5236
H10 2.1490 3.3925 3.4097 1.0884 2.1686 3.8915 2.5935 4.5212 4.2930 2.5236 4.9798
H11 3.3925 2.1490 3.8915 2.1686 1.0884 3.4097 4.5212 2.5935 4.9798 2.5236 4.2930
H12 3.3925 2.1490 2.1686 3.8915 3.4097 1.0884 4.5212 2.5935 2.5236 4.9798 4.2930
Maximum atom distance is 5.4346Å 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 118.788 C1 C4 C5 118.788
C2 C5 C4 118.788 C2 C6 C3 118.788
C3 C1 C4 122.423 C3 C1 F7 118.788
C4 C1 F7 118.788 C5 C2 C6 122.423
C5 C2 F8 118.788 C6 C2 F8 118.788
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.956 C1 C4 H10 119.956
C2 C5 H11 119.956 C2 C6 H12 119.956
C3 C6 H12 121.256 C4 C5 H11 121.256
C5 C4 H10 121.256 C6 C3 H9 121.256

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