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 C3F6 (hexafluoropropene) 1A' CS

1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0239 1.4062 0.0000   1.3912 -0.2062 0.0000
C2 -0.4955 0.1870 0.0000   0.1211 -0.5156 0.0000
C3 0.2781 -1.0931 0.0000   -1.0478 0.4177 0.0000
F4 -0.7811 2.4468 0.0000   2.3247 -1.0922 0.0000
F5 1.2218 1.7254 0.0000   1.8694 0.9875 0.0000
F6 -1.8025 -0.0037 0.0000   -0.2377 -1.7868 0.0000
F7 1.5705 -0.8822 0.0000   -0.6709 1.6717 0.0000
F8 -0.0239 -1.8098 1.0588   -1.7976 0.2113 1.0588
F9 -0.0239 -1.8098 -1.0588   -1.7976 0.2113 -1.0588
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3072 2.5176 1.2869 1.2859 2.2697 2.7891 3.3859 3.3859
C2 1.3072 1.4957 2.2778 2.3055 1.3209 2.3262 2.3089 2.3089
C3 2.5176 1.4957 3.6950 2.9723 2.3486 1.3095 1.3137 1.3137
F4 1.2869 2.2778 3.6950 2.1289 2.6549 4.0758 4.4512 4.4512
F5 1.2859 2.3055 2.9723 2.1289 3.4837 2.6308 3.8949 3.8949
F6 2.2697 1.3209 2.3486 2.6549 3.4837 3.4855 2.7471 2.7471
F7 2.7891 2.3262 1.3095 4.0758 2.6308 3.4855 2.1268 2.1268
F8 3.3859 2.3089 1.3137 4.4512 3.8949 2.7471 2.1268 2.1176
F9 3.3859 2.3089 1.3137 4.4512 3.8949 2.7471 2.1268 2.1176
Maximum atom distance is 4.4512Å between atoms F4 and F8.
picture of hexafluoropropene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 127.710 C1 C2 F6 119.449
C2 C1 F4 122.809 C2 C1 F5 125.518
C2 C3 F7 111.874 C2 C3 F8 110.367
C2 C3 F9 110.367 C3 C2 F6 112.841
F4 C1 F5 111.673 F7 C3 F8 108.345
F7 C3 F9 108.345 F8 C3 F8 0.000

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