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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

BLYP/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 0.7292   0.7292 0.0000 0.0000
C2 0.0000 1.2110 0.0158   0.0158 0.0000 1.2110
C3 0.0000 -1.2110 0.0158   0.0158 0.0000 -1.2110
C4 0.0000 1.2196 -1.3833   -1.3833 0.0000 1.2196
C5 0.0000 -1.2196 -1.3833   -1.3833 0.0000 -1.2196
C6 0.0000 0.0000 -2.0778   -2.0778 0.0000 0.0000
F7 0.0000 0.0000 2.0760   2.0760 0.0000 0.0000
F8 0.0000 2.3684 0.7107   0.7107 0.0000 2.3684
F9 0.0000 -2.3684 0.7107   0.7107 0.0000 -2.3684
H10 0.0000 2.1773 -1.9034   -1.9034 0.0000 2.1773
H11 0.0000 -2.1773 -1.9034   -1.9034 0.0000 -2.1773
H12 0.0000 0.0000 -3.1681   -3.1681 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.4055 1.4055 2.4393 2.4393 2.8070 1.3467 2.3685 2.3685 3.4163 3.4163 3.8973
C2 1.4055 2.4219 1.3992 2.8045 2.4186 2.3897 1.3500 3.6462 2.1488 3.8940 3.4064
C3 1.4055 2.4219 2.8045 1.3992 2.4186 2.3897 3.6462 1.3500 3.8940 2.1488 3.4064
C4 2.4393 1.3992 2.8045 2.4392 1.4035 3.6680 2.3884 4.1544 1.0897 3.4365 2.1617
C5 2.4393 2.8045 1.3992 2.4392 1.4035 3.6680 4.1544 2.3884 3.4365 1.0897 2.1617
C6 2.8070 2.4186 2.4186 1.4035 1.4035 4.1537 3.6585 3.6585 2.1842 2.1842 1.0903
F7 1.3467 2.3897 2.3897 3.6680 3.6680 4.1537 2.7337 2.7337 4.5360 4.5360 5.2440
F8 2.3685 1.3500 3.6462 2.3884 4.1544 3.6585 2.7337 4.7368 2.6211 5.2437 4.5447
F9 2.3685 3.6462 1.3500 4.1544 2.3884 3.6585 2.7337 4.7368 5.2437 2.6211 4.5447
H10 3.4163 2.1488 3.8940 1.0897 3.4365 2.1842 4.5360 2.6211 5.2437 4.3545 2.5179
H11 3.4163 3.8940 2.1488 3.4365 1.0897 2.1842 4.5360 5.2437 2.6211 4.3545 2.5179
H12 3.8973 3.4064 3.4064 2.1617 2.1617 1.0903 5.2440 4.5447 4.5447 2.5179 2.5179
Maximum atom distance is 5.2440Å between atoms F7 and H12.
picture of Benzene trifluoride 123
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 120.857 C1 C2 F8 118.519
C1 C3 C5 120.857 C1 C3 F9 118.519
C2 C1 C3 118.994 C2 C1 F7 120.503
C2 C4 C6 119.302 C3 C1 F7 120.503
C3 C5 C6 119.302 C4 C2 F8 120.624
C4 C6 C5 120.687 C5 C3 F9 120.624
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.859 C3 C5 H11 118.859
C4 C6 H12 119.657 C5 C6 H12 119.657
C6 C4 H10 121.839 C6 C5 H11 121.839

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