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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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0084 1.0401 0.0000   1.1605 0.8671 0.0000
C2 -0.2821 0.5649 0.0000   0.5242 -0.3520 0.0000
C3 -0.6126 -0.9932 0.0000   -1.0633 -0.4806 0.0000
F4 1.3293 2.3753 0.0000   2.5258 1.0148 0.0000
F5 2.1200 0.2373 0.0000   0.5063 2.0723 0.0000
F6 -1.3652 1.4188 0.0000   1.2326 -1.5354 0.0000
F7 0.5707 -1.7491 0.0000   -1.6618 0.7896 0.0000
F8 -1.3652 -1.3451 1.1353   -1.5085 -1.1821 1.1353
F9 -1.3652 -1.3451 -1.1353   -1.5085 -1.1821 -1.1353
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3752 2.6003 1.3733 1.3712 2.4036 2.8234 3.5513 3.5513
C2 1.3752 1.5927 2.4238 2.4244 1.3792 2.4661 2.4718 2.4718
C3 2.6003 1.5927 3.8881 2.9968 2.5267 1.4041 1.4069 1.4069
F4 1.3733 2.4238 3.8881 2.2796 2.8593 4.1937 4.7319 4.7319
F5 1.3712 2.4244 2.9968 2.2796 3.6801 2.5192 3.9925 3.9925
F6 2.4036 1.3792 2.5267 2.8593 3.6801 3.7126 2.9879 2.9879
F7 2.8234 2.4661 1.4041 4.1937 2.5192 3.7126 2.2804 2.2804
F8 3.5513 2.4718 1.4069 4.7319 3.9925 2.9879 2.2804 2.2707
F9 3.5513 2.4718 1.4069 4.7319 3.9925 2.9879 2.2804 2.2707
Maximum atom distance is 4.7319Å 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 122.190 C1 C2 F6 121.531
C2 C1 F4 123.732 C2 C1 F5 123.946
C2 C3 F7 110.601 C2 C3 F8 110.834
C2 C3 F9 110.834 C3 C2 F6 116.278
F4 C1 F5 112.322 F7 C3 F8 108.432
F7 C3 F9 108.432 F8 C3 F8 0.000

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