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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0292 1.4589 0.0000   1.4438 -0.2115 0.0000
C2 -0.5004 0.1815 0.0000   0.1174 -0.5191 0.0000
C3 0.2846 -1.1193 0.0000   -1.0749 0.4224 0.0000
F4 -0.8625 2.5617 0.0000   2.4336 -1.1763 0.0000
F5 1.3037 1.8207 0.0000   1.9696 1.0657 0.0000
F6 -1.8996 -0.0239 0.0000   -0.2614 -1.8817 0.0000
F7 1.6802 -0.9008 0.0000   -0.6835 1.7797 0.0000
F8 -0.0292 -1.9025 1.1397   -1.8912 0.2091 1.1397
F9 -0.0292 -1.9025 -1.1397   -1.8912 0.2091 -1.1397
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3616 2.5973 1.3822 1.3812 2.3869 2.9138 3.5494 3.5494
C2 1.3616 1.5193 2.4076 2.4376 1.4143 2.4343 2.4215 2.4215
C3 2.5973 1.5193 3.8556 3.1117 2.4435 1.4126 1.4180 1.4180
F4 1.3822 2.4076 3.8556 2.2895 2.7859 4.2958 4.6821 4.6821
F5 1.3812 2.4376 3.1117 2.2895 3.6965 2.7474 4.1156 4.1156
F6 2.3869 1.4143 2.4435 2.7859 3.6965 3.6856 2.8855 2.8855
F7 2.9138 2.4343 1.4126 4.2958 2.7474 3.6856 2.2857 2.2857
F8 3.5494 2.4215 1.4180 4.6821 4.1156 2.8855 2.2857 2.2793
F9 3.5494 2.4215 1.4180 4.6821 4.1156 2.8855 2.2857 2.2793
Maximum atom distance is 4.6821Å 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 128.648 C1 C2 F6 118.595
C2 C1 F4 122.680 C2 C1 F5 125.432
C2 C3 F7 112.207 C2 C3 F8 111.013
C2 C3 F9 111.013 C3 C2 F6 112.757
F4 C1 F5 111.889 F7 C3 F8 107.702
F7 C3 F9 107.702 F8 C3 F8 0.000

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