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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

MP3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0231 1.4190 0.0000   1.4043 -0.2055 0.0000
C2 -0.5016 0.1827 0.0000   0.1166 -0.5209 0.0000
C3 0.2797 -1.1013 0.0000   -1.0562 0.4191 0.0000
F4 -0.7962 2.4708 0.0000   2.3478 -1.1074 0.0000
F5 1.2408 1.7398 0.0000   1.8849 1.0066 0.0000
F6 -1.8229 -0.0048 0.0000   -0.2392 -1.8071 0.0000
F7 1.5878 -0.8820 0.0000   -0.6704 1.6881 0.0000
F8 -0.0231 -1.8287 1.0737   -1.8165 0.2123 1.0737
F9 -0.0231 -1.8287 -1.0737   -1.8165 0.2123 -1.0737
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3257 2.5385 1.3053 1.3040 2.2948 2.8089 3.4206 3.4206
C2 1.3257 1.5030 2.3070 2.3367 1.3345 2.3450 2.3297 2.3297
C3 2.5385 1.5030 3.7306 2.9992 2.3714 1.3263 1.3318 1.3318
F4 1.3053 2.3070 3.7306 2.1641 2.6800 4.1139 4.4984 4.4984
F5 1.3040 2.3367 2.9992 2.1641 3.5255 2.6446 3.9350 3.9350
F6 2.2948 1.3345 2.3714 2.6800 3.5255 3.5217 2.7783 2.7783
F7 2.8089 2.3450 1.3263 4.1139 2.6446 3.5217 2.1551 2.1551
F8 3.4206 2.3297 1.3318 4.4984 3.9350 2.7783 2.1551 2.1474
F9 3.4206 2.3297 1.3318 4.4984 3.9350 2.7783 2.1551 2.1474
Maximum atom distance is 4.4984Å 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 127.522 C1 C2 F6 119.231
C2 C1 F4 122.527 C2 C1 F5 125.396
C2 C3 F7 111.803 C2 C3 F8 110.388
C2 C3 F9 110.388 C3 C2 F6 113.246
F4 C1 F5 112.077 F7 C3 F8 108.337
F7 C3 F9 108.337 F8 C3 F8 0.000

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