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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0216 1.4154 0.0000   1.4007 -0.2044 0.0000
C2 -0.5103 0.1767 0.0000   0.1092 -0.5288 0.0000
C3 0.2753 -1.0935 0.0000   -1.0488 0.4144 0.0000
F4 -0.7885 2.4761 0.0000   2.3534 -1.1021 0.0000
F5 1.2477 1.7274 0.0000   1.8743 1.0138 0.0000
F6 -1.8347 -0.0071 0.0000   -0.2443 -1.8183 0.0000
F7 1.5896 -0.8621 0.0000   -0.6493 1.6877 0.0000
F8 -0.0216 -1.8333 1.0770   -1.8207 0.2157 1.0770
F9 -0.0216 -1.8333 -1.0770   -1.8207 0.2157 -1.0770
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3317 2.5264 1.3089 1.3071 2.3045 2.7898 3.4226 3.4226
C2 1.3317 1.4935 2.3162 2.3442 1.3371 2.3428 2.3321 2.3321
C3 2.5264 1.4935 3.7248 2.9839 2.3733 1.3345 1.3399 1.3399
F4 1.3089 2.3162 3.7248 2.1695 2.6946 4.0987 4.5077 4.5077
F5 1.3071 2.3442 2.9839 2.1695 3.5369 2.6120 3.9307 3.9307
F6 2.3045 1.3371 2.3733 2.6946 3.5369 3.5294 2.7897 2.7897
F7 2.7898 2.3428 1.3345 4.0987 2.6120 3.5294 2.1678 2.1678
F8 3.4226 2.3321 1.3399 4.5077 3.9307 2.7897 2.1678 2.1540
F9 3.4226 2.3321 1.3399 4.5077 3.9307 2.7897 2.1678 2.1540
Maximum atom distance is 4.5077Å 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 126.733 C1 C2 F6 119.430
C2 C1 F4 122.602 C2 C1 F5 125.342
C2 C3 F7 111.750 C2 C3 F8 110.672
C2 C3 F9 110.672 C3 C2 F6 113.837
F4 C1 F5 112.056 F7 C3 F8 108.298
F7 C3 F9 108.298 F8 C3 F8 0.000

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