return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B1B95/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7147   0.7147 0.0000 0.0000
C2 0.0000 1.1991 0.0096   0.0096 0.0000 1.1991
C3 0.0000 -1.1991 0.0096   0.0096 0.0000 -1.1991
C4 0.0000 1.2104 -1.3777   -1.3777 0.0000 1.2104
C5 0.0000 -1.2104 -1.3777   -1.3777 0.0000 -1.2104
C6 0.0000 0.0000 -2.0680   -2.0680 0.0000 0.0000
F7 0.0000 0.0000 2.0742   2.0742 0.0000 0.0000
F8 0.0000 2.3670 0.7113   0.7113 0.0000 2.3670
F9 0.0000 -2.3670 0.7113   0.7113 0.0000 -2.3670
H10 0.0000 2.1601 -1.8928   -1.8928 0.0000 2.1601
H11 0.0000 -2.1601 -1.8928   -1.8928 0.0000 -2.1601
H12 0.0000 0.0000 -3.1493   -3.1493 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3910 1.3910 2.4173 2.4173 2.7827 1.3595 2.3670 2.3670 3.3860 3.3860 3.8639
C2 1.3910 2.3981 1.3874 2.7803 2.3988 2.3875 1.3625 3.6344 2.1314 3.8605 3.3788
C3 1.3910 2.3981 2.7803 1.3874 2.3988 2.3875 3.6344 1.3625 3.8605 2.1314 3.3788
C4 2.4173 1.3874 2.7803 2.4207 1.3934 3.6580 2.3879 4.1426 1.0804 3.4096 2.1455
C5 2.4173 2.7803 1.3874 2.4207 1.3934 3.6580 4.1426 2.3879 3.4096 1.0804 2.1455
C6 2.7827 2.3988 2.3988 1.3934 1.3934 4.1422 3.6506 3.6506 2.1672 2.1672 1.0813
F7 1.3595 2.3875 2.3875 3.6580 3.6580 4.1422 2.7313 2.7313 4.5169 4.5169 5.2234
F8 2.3670 1.3625 3.6344 2.3879 4.1426 3.6506 2.7313 4.7340 2.6123 5.2226 4.5284
F9 2.3670 3.6344 1.3625 4.1426 2.3879 3.6506 2.7313 4.7340 5.2226 2.6123 4.5284
H10 3.3860 2.1314 3.8605 1.0804 3.4096 2.1672 4.5169 2.6123 5.2226 4.3202 2.4990
H11 3.3860 3.8605 2.1314 3.4096 1.0804 2.1672 4.5169 5.2226 2.6123 4.3202 2.4990
H12 3.8639 3.3788 3.3788 2.1455 2.1455 1.0813 5.2234 4.5284 4.5284 2.4990 2.4990
Maximum atom distance is 5.2234Å 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 120.923 C1 C2 F8 118.546
C1 C3 C5 120.923 C1 C3 F9 118.546
C2 C1 C3 119.088 C2 C1 F7 120.456
C2 C4 C6 119.229 C3 C1 F7 120.456
C3 C5 C6 119.229 C4 C2 F8 120.531
C4 C6 C5 120.608 C5 C3 F9 120.531
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.937 C3 C5 H11 118.937
C4 C6 H12 119.696 C5 C6 H12 119.696
C6 C4 H10 121.834 C6 C5 H11 121.834

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