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Geometry for C6H5F (Fluorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H INChIKey=PYLWMHQQBFSUBP-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
F1 0.0000 0.0000 2.2720   2.2720 0.0000 0.0000
C2 0.0000 0.0000 0.9336   0.9336 0.0000 0.0000
C3 0.0000 1.2140 0.2606   0.2606 1.2140 0.0000
C4 0.0000 -1.2140 0.2606   0.2606 -1.2140 0.0000
C5 0.0000 1.2055 -1.1323   -1.1323 1.2055 0.0000
C6 0.0000 -1.2055 -1.1323   -1.1323 -1.2055 0.0000
C7 0.0000 0.0000 -1.8314   -1.8314 0.0000 0.0000
H8 0.0000 2.1373 0.8277   0.8277 2.1373 0.0000
H9 0.0000 -2.1373 0.8277   0.8277 -2.1373 0.0000
H10 0.0000 2.1472 -1.6708   -1.6708 2.1472 0.0000
H11 0.0000 -2.1472 -1.6708   -1.6708 -2.1472 0.0000
H12 0.0000 0.0000 -2.9156   -2.9156 0.0000 0.0000
Atom - Atom Distances (Å)
  F1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
F1 1.3384 2.3494 2.3494 3.6114 3.6114 4.1034 2.5796 2.5796 4.4895 4.4895 5.1876
C2 1.3384 1.3881 1.3881 2.3919 2.3919 2.7650 2.1400 2.1400 3.3754 3.3754 3.8492
C3 2.3494 1.3881 2.4280 1.3929 2.7918 2.4187 1.0836 3.3990 2.1450 3.8766 3.4003
C4 2.3494 1.3881 2.4280 2.7918 1.3929 2.4187 3.3990 1.0836 3.8766 2.1450 3.4003
C5 3.6114 2.3919 1.3929 2.7918 2.4110 1.3935 2.1702 3.8751 1.0848 3.3957 2.1526
C6 3.6114 2.3919 2.7918 1.3929 2.4110 1.3935 3.8751 2.1702 3.3957 1.0848 2.1526
C7 4.1034 2.7650 2.4187 2.4187 1.3935 1.3935 3.4116 3.4116 2.1532 2.1532 1.0842
H8 2.5796 2.1400 1.0836 3.3990 2.1702 3.8751 3.4116 4.2747 2.4985 4.9598 4.3105
H9 2.5796 2.1400 3.3990 1.0836 3.8751 2.1702 3.4116 4.2747 4.9598 2.4985 4.3105
H10 4.4895 3.3754 2.1450 3.8766 1.0848 3.3957 2.1532 2.4985 4.9598 4.2944 2.4820
H11 4.4895 3.3754 3.8766 2.1450 3.3957 1.0848 2.1532 4.9598 2.4985 4.2944 2.4820
H12 5.1876 3.8492 3.4003 3.4003 2.1526 2.1526 1.0842 4.3105 4.3105 2.4820 2.4820
Maximum atom distance is 5.1876Å between atoms F1 and H12.
picture of Fluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F1 C2 C3 119.029 F1 C2 C4 119.029
C2 C3 C5 118.684 C2 C4 C6 118.684
C3 C2 C4 121.943 C3 C5 C7 120.466
C4 C6 C7 120.466 C5 C7 C6 119.757
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 119.456 C2 C4 H9 119.456
C3 C5 H10 119.441 C4 C6 H11 119.441
C5 C3 H8 121.860 C5 C7 H12 120.122
C6 C4 H9 121.860 C6 C7 H12 120.122
C7 C5 H10 120.093 C7 C6 H11 120.093

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