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

PBEPBEultrafine/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 0.7300   0.7300 0.0000 0.0000
C2 0.0000 1.2106 0.0165   0.0165 0.0000 1.2106
C3 0.0000 -1.2106 0.0165   0.0165 0.0000 -1.2106
C4 0.0000 1.2206 -1.3831   -1.3831 0.0000 1.2206
C5 0.0000 -1.2206 -1.3831   -1.3831 0.0000 -1.2206
C6 0.0000 0.0000 -2.0764   -2.0764 0.0000 0.0000
F7 0.0000 0.0000 2.0712   2.0712 0.0000 0.0000
F8 0.0000 2.3605 0.7120   0.7120 0.0000 2.3605
F9 0.0000 -2.3605 0.7120   0.7120 0.0000 -2.3605
H10 0.0000 2.1811 -1.9042   -1.9042 0.0000 2.1811
H11 0.0000 -2.1811 -1.9042   -1.9042 0.0000 -2.1811
H12 0.0000 0.0000 -3.1700   -3.1700 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.4052 1.4052 2.4403 2.4403 2.8064 1.3412 2.3605 2.3605 3.4200 3.4200 3.9000
C2 1.4052 2.4212 1.3996 2.8053 2.4178 2.3848 1.3439 3.6382 2.1519 3.8978 3.4087
C3 1.4052 2.4212 2.8053 1.3996 2.4178 2.3848 3.6382 1.3439 3.8978 2.1519 3.4087
C4 2.4403 1.3996 2.8053 2.4412 1.4037 3.6636 2.3852 4.1490 1.0928 3.4414 2.1640
C5 2.4403 2.8053 1.3996 2.4412 1.4037 3.6636 4.1490 2.3852 3.4414 1.0928 2.1640
C6 2.8064 2.4178 2.4178 1.4037 1.4037 4.1476 3.6534 3.6534 2.1879 2.1879 1.0936
F7 1.3412 2.3848 2.3848 3.6636 3.6636 4.1476 2.7238 2.7238 4.5344 4.5344 5.2412
F8 2.3605 1.3439 3.6382 2.3852 4.1490 3.6534 2.7238 4.7209 2.6224 5.2413 4.5434
F9 2.3605 3.6382 1.3439 4.1490 2.3852 3.6534 2.7238 4.7209 5.2413 2.6224 4.5434
H10 3.4200 2.1519 3.8978 1.0928 3.4414 2.1879 4.5344 2.6224 5.2413 4.3623 2.5218
H11 3.4200 3.8978 2.1519 3.4414 1.0928 2.1879 4.5344 5.2413 2.6224 4.3623 2.5218
H12 3.9000 3.4087 3.4087 2.1640 2.1640 1.0936 5.2412 4.5434 4.5434 2.5218 2.5218
Maximum atom distance is 5.2413Å 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 120.924 C1 C2 F8 118.314
C1 C3 C5 120.924 C1 C3 F9 118.314
C2 C1 C3 118.971 C2 C1 F7 120.515
C2 C4 C6 119.187 C3 C1 F7 120.515
C3 C5 C6 119.187 C4 C2 F8 120.762
C4 C6 C5 120.806 C5 C3 F9 120.762
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.888 C3 C5 H11 118.888
C4 C6 H12 119.597 C5 C6 H12 119.597
C6 C4 H10 121.925 C6 C5 H11 121.925

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