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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

PBE1PBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7244   0.7244 0.0000 0.0000
C2 0.0000 1.1996 0.0164   0.0164 0.0000 1.1996
C3 0.0000 -1.1996 0.0164   0.0164 0.0000 -1.1996
C4 0.0000 1.2125 -1.3717   -1.3717 0.0000 1.2125
C5 0.0000 -1.2125 -1.3717   -1.3717 0.0000 -1.2125
C6 0.0000 0.0000 -2.0597   -2.0597 0.0000 0.0000
F7 0.0000 0.0000 2.0557   2.0557 0.0000 0.0000
F8 0.0000 2.3430 0.7054   0.7054 0.0000 2.3430
F9 0.0000 -2.3430 0.7054   0.7054 0.0000 -2.3430
H10 0.0000 2.1664 -1.8888   -1.8888 0.0000 2.1664
H11 0.0000 -2.1664 -1.8888   -1.8888 0.0000 -2.1664
H12 0.0000 0.0000 -3.1451   -3.1451 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3929 1.3929 2.4216 2.4216 2.7841 1.3313 2.3431 2.3431 3.3944 3.3944 3.8695
C2 1.3929 2.3991 1.3881 2.7830 2.3977 2.3660 1.3350 3.6089 2.1364 3.8677 3.3814
C3 1.3929 2.3991 2.7830 1.3881 2.3977 2.3660 3.6089 1.3350 3.8677 2.1364 3.3814
C4 2.4216 1.3881 2.7830 2.4251 1.3941 3.6356 2.3648 4.1178 1.0850 3.4182 2.1483
C5 2.4216 2.7830 1.3881 2.4251 1.3941 3.6356 4.1178 2.3648 3.4182 1.0850 2.1483
C6 2.7841 2.3977 2.3977 1.3941 1.3941 4.1154 3.6242 3.6242 2.1731 2.1731 1.0854
F7 1.3313 2.3660 2.3660 3.6356 3.6356 4.1154 2.7043 2.7043 4.5003 4.5003 5.2008
F8 2.3431 1.3350 3.6089 2.3648 4.1178 3.6242 2.7043 4.6860 2.6002 5.2023 4.5073
F9 2.3431 3.6089 1.3350 4.1178 2.3648 3.6242 2.7043 4.6860 5.2023 2.6002 4.5073
H10 3.3944 2.1364 3.8677 1.0850 3.4182 2.1731 4.5003 2.6002 5.2023 4.3327 2.5043
H11 3.3944 3.8677 2.1364 3.4182 1.0850 2.1731 4.5003 5.2023 2.6002 4.3327 2.5043
H12 3.8695 3.3814 3.3814 2.1483 2.1483 1.0854 5.2008 4.5073 4.5073 2.5043 2.5043
Maximum atom distance is 5.2023Å 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 121.087 C1 C2 F8 118.377
C1 C3 C5 121.087 C1 C3 F9 118.377
C2 C1 C3 118.898 C2 C1 F7 120.551
C2 C4 C6 119.035 C3 C1 F7 120.551
C3 C5 C6 119.035 C4 C2 F8 120.537
C4 C6 C5 120.859 C5 C3 F9 120.537
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 119.000 C3 C5 H11 119.000
C4 C6 H12 119.571 C5 C6 H12 119.571
C6 C4 H10 121.965 C6 C5 H11 121.965

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