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Geometry for C3F6 (hexafluoropropene) 1A' CS

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

B1B95/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0231 1.4117 0.0000   1.3971 -0.2043 0.0000
C2 -0.5069 0.1787 0.0000   0.1120 -0.5257 0.0000
C3 0.2779 -1.0913 0.0000   -1.0466 0.4159 0.0000
F4 -0.7856 2.4637 0.0000   2.3424 -1.0957 0.0000
F5 1.2370 1.7197 0.0000   1.8644 1.0058 0.0000
F6 -1.8189 -0.0107 0.0000   -0.2443 -1.8024 0.0000
F7 1.5816 -0.8630 0.0000   -0.6526 1.6794 0.0000
F8 -0.0231 -1.8212 1.0700   -1.8091 0.2112 1.0700
F9 -0.0231 -1.8212 -1.0700   -1.8091 0.2112 -1.0700
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3246 2.5211 1.2993 1.2972 2.2909 2.7837 3.4054 3.4054
C2 1.3246 1.4929 2.3020 2.3273 1.3255 2.3339 2.3192 2.3192
C3 2.5211 1.4929 3.7107 2.9701 2.3589 1.3235 1.3297 1.3297
F4 1.2993 2.3020 3.7107 2.1551 2.6815 4.0830 4.4819 4.4819
F5 1.2972 2.3273 2.9701 2.1551 3.5118 2.6055 3.9078 3.9078
F6 2.2909 1.3255 2.3589 2.6815 3.5118 3.5057 2.7655 2.7655
F7 2.7837 2.3339 1.3235 4.0830 2.6055 3.5057 2.1536 2.1536
F8 3.4054 2.3192 1.3297 4.4819 3.9078 2.7655 2.1536 2.1399
F9 3.4054 2.3192 1.3297 4.4819 3.9078 2.7655 2.1536 2.1399
Maximum atom distance is 4.4819Å 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 126.858 C1 C2 F6 119.638
C2 C1 F4 122.638 C2 C1 F5 125.160
C2 C3 F7 111.781 C2 C3 F8 110.361
C2 C3 F9 110.361 C3 C2 F6 113.504
F4 C1 F5 112.202 F7 C3 F8 108.522
F7 C3 F9 108.522 F8 C3 F8 0.000

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