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Geometry for C6H3F3 (Benzene trifluoride 123) 1A1 C2V

1910171554
InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H INChIKey=AJKNNUJQFALRIK-UHFFFAOYSA-N

M06-2X/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7205   0.7205 0.0000 0.0000
C2 0.0000 1.1962 0.0161   0.0161 0.0000 1.1962
C3 0.0000 -1.1962 0.0161   0.0161 0.0000 -1.1962
C4 0.0000 1.2089 -1.3686   -1.3686 0.0000 1.2089
C5 0.0000 -1.2089 -1.3686   -1.3686 0.0000 -1.2089
C6 0.0000 0.0000 -2.0564   -2.0564 0.0000 0.0000
F7 0.0000 0.0000 2.0489   2.0489 0.0000 0.0000
F8 0.0000 2.3350 0.7060   0.7060 0.0000 2.3350
F9 0.0000 -2.3350 0.7060   0.7060 0.0000 -2.3350
H10 0.0000 2.1622 -1.8820   -1.8820 0.0000 2.1622
H11 0.0000 -2.1622 -1.8820   -1.8820 0.0000 -2.1622
H12 0.0000 0.0000 -3.1393   -3.1393 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3882 1.3882 2.4137 2.4137 2.7769 1.3284 2.3351 2.3351 3.3835 3.3835 3.8598
C2 1.3882 2.3924 1.3848 2.7753 2.3929 2.3586 1.3315 3.5980 2.1298 3.8576 3.3745
C3 1.3882 2.3924 2.7753 1.3848 2.3929 2.3586 3.5980 1.3315 3.8576 2.1298 3.3745
C4 2.4137 1.3848 2.7753 2.4179 1.3909 3.6251 2.3606 4.1065 1.0827 3.4100 2.1440
C5 2.4137 2.7753 1.3848 2.4179 1.3909 3.6251 4.1065 2.3606 3.4100 1.0827 2.1440
C6 2.7769 2.3929 2.3929 1.3909 1.3909 4.1053 3.6171 3.6171 2.1692 2.1692 1.0829
F7 1.3284 2.3586 2.3586 3.6251 3.6251 4.1053 2.6936 2.6936 4.4863 4.4863 5.1882
F8 2.3351 1.3315 3.5980 2.3606 4.1065 3.6171 2.6936 4.6700 2.5938 5.1887 4.4987
F9 2.3351 3.5980 1.3315 4.1065 2.3606 3.6171 2.6936 4.6700 5.1887 2.5938 4.4987
H10 3.3835 2.1298 3.8576 1.0827 3.4100 2.1692 4.4863 2.5938 5.1887 4.3244 2.5012
H11 3.3835 3.8576 2.1298 3.4100 1.0827 2.1692 4.4863 5.1887 2.5938 4.3244 2.5012
H12 3.8598 3.3745 3.3745 2.1440 2.1440 1.0829 5.1882 4.4987 4.4987 2.5012 2.5012
Maximum atom distance is 5.1887Å between atoms F8 and H11.
picture of Benzene trifluoride 123
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 121.021 C1 C2 F8 118.299
C1 C3 C5 121.021 C1 C3 F9 118.299
C2 C1 C3 119.014 C2 C1 F7 120.493
C2 C4 C6 119.108 C3 C1 F7 120.493
C3 C5 C6 119.108 C4 C2 F8 120.680
C4 C6 C5 120.728 C5 C3 F9 120.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.831 C3 C5 H11 118.831
C4 C6 H12 119.636 C5 C6 H12 119.636
C6 C4 H10 122.060 C6 C5 H11 122.060

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