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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

HF/6-31G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3599   1.3599 0.0000 0.0000
C2 0.0000 0.0000 -1.3599   -1.3599 0.0000 0.0000
C3 0.0000 1.2057 0.6925   0.6925 1.2057 0.0000
C4 0.0000 -1.2057 0.6925   0.6925 -1.2057 0.0000
C5 0.0000 -1.2057 -0.6925   -0.6925 -1.2057 0.0000
C6 0.0000 1.2057 -0.6925   -0.6925 1.2057 0.0000
F7 0.0000 0.0000 2.6910   2.6910 0.0000 0.0000
F8 0.0000 0.0000 -2.6910   -2.6910 0.0000 0.0000
H9 0.0000 2.1227 1.2513   1.2513 2.1227 0.0000
H10 0.0000 -2.1227 1.2513   1.2513 -2.1227 0.0000
H11 0.0000 -2.1227 -1.2513   -1.2513 -2.1227 0.0000
H12 0.0000 2.1227 -1.2513   -1.2513 2.1227 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7198 1.3781 1.3781 2.3804 2.3804 1.3311 4.0509 2.1255 2.1255 3.3651 3.3651
C2 2.7198 2.3804 2.3804 1.3781 1.3781 4.0509 1.3311 3.3651 3.3651 2.1255 2.1255
C3 1.3781 2.3804 2.4114 2.7808 1.3851 2.3340 3.5919 1.0738 3.3749 3.8544 2.1492
C4 1.3781 2.3804 2.4114 1.3851 2.7808 2.3340 3.5919 3.3749 1.0738 2.1492 3.8544
C5 2.3804 1.3781 2.7808 1.3851 2.4114 3.5919 2.3340 3.8544 2.1492 1.0738 3.3749
C6 2.3804 1.3781 1.3851 2.7808 2.4114 3.5919 2.3340 2.1492 3.8544 3.3749 1.0738
F7 1.3311 4.0509 2.3340 2.3340 3.5919 3.5919 5.3820 2.5649 2.5649 4.4774 4.4774
F8 4.0509 1.3311 3.5919 3.5919 2.3340 2.3340 5.3820 4.4774 4.4774 2.5649 2.5649
H9 2.1255 3.3651 1.0738 3.3749 3.8544 2.1492 2.5649 4.4774 4.2454 4.9280 2.5025
H10 2.1255 3.3651 3.3749 1.0738 2.1492 3.8544 2.5649 4.4774 4.2454 2.5025 4.9280
H11 3.3651 2.1255 3.8544 2.1492 1.0738 3.3749 4.4774 2.5649 4.9280 2.5025 4.2454
H12 3.3651 2.1255 2.1492 3.8544 3.3749 1.0738 4.4774 2.5649 2.5025 4.9280 4.2454
Maximum atom distance is 5.3820Å 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 118.966 C1 C4 C5 118.966
C2 C5 C4 118.966 C2 C6 C3 118.966
C3 C1 C4 122.068 C3 C1 F7 118.966
C4 C1 F7 118.966 C5 C2 C6 122.068
C5 C2 F8 118.966 C6 C2 F8 118.966
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.680 C1 C4 H10 119.680
C2 C5 H11 119.680 C2 C6 H12 119.680
C3 C6 H12 121.354 C4 C5 H11 121.354
C5 C4 H10 121.354 C6 C3 H9 121.354

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