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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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
F1 0.0000 0.0000 2.2879   2.2879 0.0000 0.0000
C2 0.0000 0.0000 0.9289   0.9289 0.0000 0.0000
C3 0.0000 1.2180 0.2594   0.2594 1.2180 0.0000
C4 0.0000 -1.2180 0.2594   0.2594 -1.2180 0.0000
C5 0.0000 1.2080 -1.1364   -1.1364 1.2080 0.0000
C6 0.0000 -1.2080 -1.1364   -1.1364 -1.2080 0.0000
C7 0.0000 0.0000 -1.8360   -1.8360 0.0000 0.0000
H8 0.0000 2.1438 0.8244   0.8244 2.1438 0.0000
H9 0.0000 -2.1438 0.8244   0.8244 -2.1438 0.0000
H10 0.0000 2.1503 -1.6759   -1.6759 2.1503 0.0000
H11 0.0000 -2.1503 -1.6759   -1.6759 -2.1503 0.0000
H12 0.0000 0.0000 -2.9213   -2.9213 0.0000 0.0000
Atom - Atom Distances (Å)
  F1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
F1 1.3590 2.3660 2.3660 3.6311 3.6311 4.1239 2.5957 2.5957 4.5094 4.5094 5.2091
C2 1.3590 1.3898 1.3898 2.3926 2.3926 2.7649 2.1464 2.1464 3.3777 3.3777 3.8502
C3 2.3660 1.3898 2.4360 1.3959 2.7989 2.4237 1.0846 3.4090 2.1482 3.8847 3.4059
C4 2.3660 1.3898 2.4360 2.7989 1.3959 2.4237 3.4090 1.0846 3.8847 2.1482 3.4059
C5 3.6311 2.3926 1.3959 2.7989 2.4160 1.3960 2.1727 3.8832 1.0858 3.4013 2.1552
C6 3.6311 2.3926 2.7989 1.3959 2.4160 1.3960 3.8832 2.1727 3.4013 1.0858 2.1552
C7 4.1239 2.7649 2.4237 2.4237 1.3960 1.3960 3.4167 3.4167 2.1562 2.1562 1.0853
H8 2.5957 2.1464 1.0846 3.4090 2.1727 3.8832 3.4167 4.2877 2.5003 4.9690 4.3158
H9 2.5957 2.1464 3.4090 1.0846 3.8832 2.1727 3.4167 4.2877 4.9690 2.5003 4.3158
H10 4.5094 3.3777 2.1482 3.8847 1.0858 3.4013 2.1562 2.5003 4.9690 4.3006 2.4849
H11 4.5094 3.3777 3.8847 2.1482 3.4013 1.0858 2.1562 4.9690 2.5003 4.3006 2.4849
H12 5.2091 3.8502 3.4059 3.4059 2.1552 2.1552 1.0853 4.3158 4.3158 2.4849 2.4849
Maximum atom distance is 5.2091Å 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 118.795 F1 C2 C4 118.795
C2 C3 C5 118.385 C2 C4 C6 118.385
C3 C2 C4 122.410 C3 C5 C7 120.487
C4 C6 C7 120.487 C5 C7 C6 119.846
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 119.813 C2 C4 H9 119.813
C3 C5 H10 119.383 C4 C6 H11 119.383
C5 C3 H8 121.802 C5 C7 H12 120.077
C6 C4 H9 121.802 C6 C7 H12 120.077
C7 C5 H10 120.130 C7 C6 H11 120.130

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