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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

HSEh1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0229 1.4157 0.0000   1.4008 -0.2061 0.0000
C2 -0.5050 0.1768 0.0000   0.1099 -0.5236 0.0000
C3 0.2777 -1.0947 0.0000   -1.0495 0.4172 0.0000
F4 -0.7982 2.4717 0.0000   2.3475 -1.1116 0.0000
F5 1.2476 1.7288 0.0000   1.8758 1.0132 0.0000
F6 -1.8291 -0.0094 0.0000   -0.2462 -1.8125 0.0000
F7 1.5923 -0.8618 0.0000   -0.6483 1.6905 0.0000
F8 -0.0229 -1.8306 1.0782   -1.8182 0.2144 1.0782
F9 -0.0229 -1.8306 -1.0782   -1.8182 0.2144 -1.0782
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3294 2.5284 1.3100 1.3086 2.3007 2.7922 3.4207 3.4207
C2 1.3294 1.4931 2.3136 2.3410 1.3371 2.3404 2.3291 2.3291
C3 2.5284 1.4931 3.7252 2.9855 2.3700 1.3350 1.3396 1.3396
F4 1.3100 2.3136 3.7252 2.1765 2.6868 4.1021 4.5027 4.5027
F5 1.3086 2.3410 2.9855 2.1765 3.5338 2.6135 3.9302 3.9302
F6 2.3007 1.3371 2.3700 2.6868 3.5338 3.5260 2.7824 2.7824
F7 2.7922 2.3404 1.3350 4.1021 2.6135 3.5260 2.1703 2.1703
F8 3.4207 2.3291 1.3396 4.5027 3.9302 2.7824 2.1703 2.1565
F9 3.4207 2.3291 1.3396 4.5027 3.9302 2.7824 2.1703 2.1565
Maximum atom distance is 4.5027Å 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 127.122 C1 C2 F6 119.266
C2 C1 F4 122.454 C2 C1 F5 125.105
C2 C3 F7 111.571 C2 C3 F8 110.499
C2 C3 F9 110.499 C3 C2 F6 113.612
F4 C1 F5 112.441 F7 C3 F8 108.470
F7 C3 F9 108.470 F8 C3 F8 0.000

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