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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

CISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
F1 0.0000 0.0000 2.3031   2.3031 0.0000 0.0000
C2 0.0000 0.0000 0.9311   0.9311 0.0000 0.0000
C3 0.0000 1.2088 0.2538   0.2538 1.2088 0.0000
C4 0.0000 -1.2088 0.2538   0.2538 -1.2088 0.0000
C5 0.0000 1.2065 -1.1396   -1.1396 1.2065 0.0000
C6 0.0000 -1.2065 -1.1396   -1.1396 -1.2065 0.0000
C7 0.0000 0.0000 -1.8404   -1.8404 0.0000 0.0000
H8 0.0000 2.1299 0.8148   0.8148 2.1299 0.0000
H9 0.0000 -2.1299 0.8148   0.8148 -2.1299 0.0000
H10 0.0000 2.1447 -1.6754   -1.6754 2.1447 0.0000
H11 0.0000 -2.1447 -1.6754   -1.6754 -2.1447 0.0000
H12 0.0000 0.0000 -2.9206   -2.9206 0.0000 0.0000
Atom - Atom Distances (Å)
  F1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
F1 1.3720 2.3792 2.3792 3.6480 3.6480 4.1435 2.5984 2.5984 4.5197 4.5197 5.2237
C2 1.3720 1.3856 1.3856 2.3966 2.3966 2.7715 2.1331 2.1331 3.3754 3.3754 3.8517
C3 2.3792 1.3856 2.4175 1.3935 2.7884 2.4181 1.0786 3.3855 2.1442 3.8688 3.3968
C4 2.3792 1.3856 2.4175 2.7884 1.3935 2.4181 3.3855 1.0786 3.8688 2.1442 3.3968
C5 3.6480 2.3966 1.3935 2.7884 2.4130 1.3953 2.1616 3.8668 1.0804 3.3938 2.1512
C6 3.6480 2.3966 2.7884 1.3935 2.4130 1.3953 3.8668 2.1616 3.3938 1.0804 2.1512
C7 4.1435 2.7715 2.4181 2.4181 1.3953 1.3953 3.4040 3.4040 2.1511 2.1511 1.0802
H8 2.5984 2.1331 1.0786 3.3855 2.1616 3.8668 3.4040 4.2599 2.4902 4.9471 4.3000
H9 2.5984 2.1331 3.3855 1.0786 3.8668 2.1616 3.4040 4.2599 4.9471 2.4902 4.3000
H10 4.5197 3.3754 2.1442 3.8688 1.0804 3.3938 2.1511 2.4902 4.9471 4.2894 2.4800
H11 4.5197 3.3754 3.8688 2.1442 3.3938 1.0804 2.1511 4.9471 2.4902 4.2894 2.4800
H12 5.2237 3.8517 3.3968 3.3968 2.1512 2.1512 1.0802 4.3000 4.3000 2.4800 2.4800
Maximum atom distance is 5.2237Å 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 119.262 F1 C2 C4 119.262
C2 C3 C5 119.170 C2 C4 C6 119.170
C3 C2 C4 121.476 C3 C5 C7 120.242
C4 C6 C7 120.242 C5 C7 C6 119.701
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 119.397 C2 C4 H9 119.397
C3 C5 H10 119.634 C4 C6 H11 119.634
C5 C3 H8 121.433 C5 C7 H12 120.150
C6 C4 H9 121.433 C6 C7 H12 120.150
C7 C5 H10 120.124 C7 C6 H11 120.124

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