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

HSEh1PBE/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 0.7235   0.7235 0.0000 0.0000
C2 0.0000 1.1992 0.0166   0.0166 0.0000 1.1992
C3 0.0000 -1.1992 0.0166   0.0166 0.0000 -1.1992
C4 0.0000 1.2113 -1.3714   -1.3714 0.0000 1.2113
C5 0.0000 -1.2113 -1.3714   -1.3714 0.0000 -1.2113
C6 0.0000 0.0000 -2.0598   -2.0598 0.0000 0.0000
F7 0.0000 0.0000 2.0539   2.0539 0.0000 0.0000
F8 0.0000 2.3398 0.7062   0.7062 0.0000 2.3398
F9 0.0000 -2.3398 0.7062   0.7062 0.0000 -2.3398
H10 0.0000 2.1655 -1.8877   -1.8877 0.0000 2.1655
H11 0.0000 -2.1655 -1.8877   -1.8877 0.0000 -2.1655
H12 0.0000 0.0000 -3.1455   -3.1455 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3921 1.3921 2.4199 2.4199 2.7833 1.3304 2.3399 2.3399 3.3924 3.3924 3.8690
C2 1.3921 2.3985 1.3881 2.7816 2.3978 2.3640 1.3328 3.6056 2.1355 3.8663 3.3819
C3 1.3921 2.3985 2.7816 1.3881 2.3978 2.3640 3.6056 1.3328 3.8663 2.1355 3.3819
C4 2.4199 1.3881 2.7816 2.4225 1.3932 3.6332 2.3643 4.1142 1.0850 3.4160 2.1481
C5 2.4199 2.7816 1.3881 2.4225 1.3932 3.6332 4.1142 2.3643 3.4160 1.0850 2.1481
C6 2.7833 2.3978 2.3978 1.3932 1.3932 4.1137 3.6229 3.6229 2.1724 2.1724 1.0857
F7 1.3304 2.3640 2.3640 3.6332 3.6332 4.1137 2.7002 2.7002 4.4973 4.4973 5.1994
F8 2.3399 1.3328 3.6056 2.3643 4.1142 3.6229 2.7002 4.6796 2.5997 5.1987 4.5067
F9 2.3399 3.6056 1.3328 4.1142 2.3643 3.6229 2.7002 4.6796 5.1987 2.5997 4.5067
H10 3.3924 2.1355 3.8663 1.0850 3.4160 2.1724 4.4973 2.5997 5.1987 4.3311 2.5043
H11 3.3924 3.8663 2.1355 3.4160 1.0850 2.1724 4.4973 5.1987 2.5997 4.3311 2.5043
H12 3.8690 3.3819 3.3819 2.1481 2.1481 1.0857 5.1994 4.5067 4.5067 2.5043 2.5043
Maximum atom distance is 5.1994Å 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 121.015 C1 C2 F8 118.325
C1 C3 C5 121.015 C1 C3 F9 118.325
C2 C1 C3 118.963 C2 C1 F7 120.519
C2 C4 C6 119.113 C3 C1 F7 120.519
C3 C5 C6 119.113 C4 C2 F8 120.660
C4 C6 C5 120.781 C5 C3 F9 120.660
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.912 C3 C5 H11 118.912
C4 C6 H12 119.610 C5 C6 H12 119.610
C6 C4 H10 121.975 C6 C5 H11 121.975

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