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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9796 1.0151 0.0000   1.1328 0.8407 0.0000
C2 -0.2393 0.4852 0.0000   0.4503 -0.2998 0.0000
C3 -0.5753 -0.9676 0.0000   -1.0336 -0.4458 0.0000
F4 1.1841 2.3059 0.0000   2.4392 0.8772 0.0000
F5 2.0980 0.3423 0.0000   0.6097 2.0364 0.0000
F6 -1.3047 1.2891 0.0000   1.1103 -1.4599 0.0000
F7 0.5220 -1.7228 0.0000   -1.6413 0.7395 0.0000
F8 -1.3047 -1.2848 1.0751   -1.4421 -1.1283 1.0751
F9 -1.3047 -1.2848 -1.0751   -1.4421 -1.1283 -1.0751
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3290 2.5196 1.3069 1.3051 2.3006 2.7759 3.4151 3.4151
C2 1.3290 1.4912 2.3110 2.3416 1.3347 2.3356 2.3289 2.3289
C3 2.5196 1.4912 3.7164 2.9769 2.3716 1.3320 1.3373 1.3373
F4 1.3069 2.3110 3.7164 2.1659 2.6885 4.0828 4.4992 4.4992
F5 1.3051 2.3416 2.9769 2.1659 3.5319 2.5978 3.9219 3.9219
F6 2.3006 1.3347 2.3716 2.6885 3.5319 3.5225 2.7894 2.7894
F7 2.7759 2.3356 1.3320 4.0828 2.5978 3.5225 2.1643 2.1643
F8 3.4151 2.3289 1.3373 4.4992 3.9219 2.7894 2.1643 2.1501
F9 3.4151 2.3289 1.3373 4.4992 3.9219 2.7894 2.1643 2.1501
Maximum atom distance is 4.4992Å 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 126.519 C1 C2 F6 119.469
C2 C1 F4 122.499 C2 C1 F5 125.474
C2 C3 F7 111.518 C2 C3 F8 110.732
C2 C3 F9 110.732 C3 C2 F6 114.012
F4 C1 F5 112.028 F7 C3 F8 108.350
F7 C3 F9 108.350 F8 C3 F8 0.000

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