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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0234 1.4198 0.0000   1.1267 0.8643 0.0000
C2 -0.5038 0.1776 0.0000   0.4523 -0.2842 0.0000
C3 0.2790 -1.0978 0.0000   -1.0334 -0.4639 0.0000
F4 -0.8031 2.4764 0.0000   2.4390 0.9103 0.0000
F5 1.2488 1.7380 0.0000   0.5851 2.0586 0.0000
F6 -1.8309 -0.0084 0.0000   1.1315 -1.4394 0.0000
F7 1.5974 -0.8684 0.0000   -1.6732 0.7115 0.0000
F8 -0.0234 -1.8353 1.0811   -1.4231 -1.1592 1.0811
F9 -0.0234 -1.8353 -1.0811   -1.4231 -1.1592 -1.0811
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3319 2.5357 1.3131 1.3114 2.3037 2.8041 3.4300 3.4300
C2 1.3319 1.4965 2.3182 2.3466 1.3401 2.3472 2.3348 2.3348
C3 2.5357 1.4965 3.7344 2.9971 2.3745 1.3383 1.3431 1.3431
F4 1.3131 2.3182 3.7344 2.1807 2.6890 4.1170 4.5130 4.5130
F5 1.3114 2.3466 2.9971 2.1807 3.5405 2.6296 3.9441 3.9441
F6 2.3037 1.3401 2.3745 2.6890 3.5405 3.5345 2.7881 2.7881
F7 2.8041 2.3472 1.3383 4.1170 2.6296 3.5345 2.1750 2.1750
F8 3.4300 2.3348 1.3431 4.5130 3.9441 2.7881 2.1750 2.1621
F9 3.4300 2.3348 1.3431 4.5130 3.9441 2.7881 2.1750 2.1621
Maximum atom distance is 4.5130Å 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 127.320 C1 C2 F6 119.124
C2 C1 F4 122.431 C2 C1 F5 125.184
C2 C3 F7 111.666 C2 C3 F8 110.502
C2 C3 F9 110.502 C3 C2 F6 113.557
F4 C1 F5 112.385 F7 C3 F8 108.416
F7 C3 F9 108.416 F8 C3 F8 0.000

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