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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=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0234 1.4279 0.0000   1.4130 -0.2068 0.0000
C2 -0.5027 0.1786 0.0000   0.1124 -0.5215 0.0000
C3 0.2818 -1.1036 0.0000   -1.0581 0.4214 0.0000
F4 -0.8088 2.4867 0.0000   2.3620 -1.1220 0.0000
F5 1.2509 1.7584 0.0000   1.9047 1.0143 0.0000
F6 -1.8349 -0.0149 0.0000   -0.2508 -1.8177 0.0000
F7 1.6024 -0.8822 0.0000   -0.6687 1.7026 0.0000
F8 -0.0234 -1.8416 1.0827   -1.8293 0.2137 1.0827
F9 -0.0234 -1.8416 -1.0827   -1.8293 0.2137 -1.0827
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3381 2.5498 1.3183 1.3164 2.3159 2.8248 3.4441 3.4441
C2 1.3381 1.5031 2.3283 2.3603 1.3462 2.3573 2.3416 2.3416
C3 2.5498 1.5031 3.7523 3.0216 2.3802 1.3390 1.3454 1.3454
F4 1.3183 2.3283 3.7523 2.1847 2.7039 4.1428 4.5303 4.5303
F5 1.3164 2.3603 3.0216 2.1847 3.5590 2.6639 3.9694 3.9694
F6 2.3159 1.3462 2.3802 2.7039 3.5590 3.5450 2.7912 2.7912
F7 2.8248 2.3573 1.3390 4.1428 2.6639 3.5450 2.1762 2.1762
F8 3.4441 2.3416 1.3454 4.5303 3.9694 2.7912 2.1762 2.1653
F9 3.4441 2.3416 1.3454 4.5303 3.9694 2.7912 2.1762 2.1653
Maximum atom distance is 4.5303Å 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 127.548 C1 C2 F6 119.254
C2 C1 F4 122.440 C2 C1 F5 125.530
C2 C3 F7 111.945 C2 C3 F8 110.460
C2 C3 F9 110.460 C3 C2 F6 113.198
F4 C1 F5 112.029 F7 C3 F8 108.326
F7 C3 F9 108.326 F8 C3 F8 0.000

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