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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0230 1.4216 0.0000   1.4068 -0.2062 0.0000
C2 -0.5006 0.1787 0.0000   0.1126 -0.5195 0.0000
C3 0.2801 -1.0995 0.0000   -1.0542 0.4196 0.0000
F4 -0.8045 2.4741 0.0000   2.3496 -1.1170 0.0000
F5 1.2454 1.7460 0.0000   1.8920 1.0097 0.0000
F6 -1.8287 -0.0077 0.0000   -0.2435 -1.8124 0.0000
F7 1.5961 -0.8780 0.0000   -0.6647 1.6960 0.0000
F8 -0.0230 -1.8342 1.0799   -1.8218 0.2139 1.0799
F9 -0.0230 -1.8342 -1.0799   -1.8218 0.2139 -1.0799
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3316 2.5393 1.3109 1.3091 2.3030 2.8124 3.4302 3.4302
C2 1.3316 1.4977 2.3155 2.3463 1.3411 2.3479 2.3336 2.3336
C3 2.5393 1.4977 3.7346 3.0047 2.3747 1.3345 1.3408 1.3408
F4 1.3109 2.3155 3.7346 2.1754 2.6848 4.1230 4.5098 4.5098
F5 1.3091 2.3463 3.0047 2.1754 3.5391 2.6473 3.9487 3.9487
F6 2.3030 1.3411 2.3747 2.6848 3.5391 3.5337 2.7862 2.7862
F7 2.8124 2.3479 1.3345 4.1230 2.6473 3.5337 2.1684 2.1684
F8 3.4302 2.3336 1.3408 4.5098 3.9487 2.7862 2.1684 2.1598
F9 3.4302 2.3336 1.3408 4.5098 3.9487 2.7862 2.1684 2.1598
Maximum atom distance is 4.5098Å 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 127.561 C1 C2 F6 119.009
C2 C1 F4 122.381 C2 C1 F5 125.366
C2 C3 F7 111.862 C2 C3 F8 110.475
C2 C3 F9 110.475 C3 C2 F6 113.430
F4 C1 F5 112.254 F7 C3 F8 108.290
F7 C3 F9 108.290 F8 C3 F8 0.000

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