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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

CCSD(T)/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0238 1.4226 0.0000   1.4077 -0.2070 0.0000
C2 -0.5036 0.1745 0.0000   0.1081 -0.5219 0.0000
C3 0.2803 -1.1004 0.0000   -1.0551 0.4198 0.0000
F4 -0.8108 2.4871 0.0000   2.3618 -1.1247 0.0000
F5 1.2601 1.7412 0.0000   1.8891 1.0252 0.0000
F6 -1.8407 -0.0191 0.0000   -0.2562 -1.8229 0.0000
F7 1.6039 -0.8661 0.0000   -0.6521 1.7022 0.0000
F8 -0.0238 -1.8371 1.0867   -1.8248 0.2132 1.0867
F9 -0.0238 -1.8371 -1.0867   -1.8248 0.2132 -1.0867
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3372 2.5412 1.3238 1.3229 2.3194 2.8085 3.4360 3.4360
C2 1.3372 1.4966 2.3329 2.3591 1.3511 2.3504 2.3361 2.3361
C3 2.5412 1.4966 3.7497 3.0057 2.3807 1.3442 1.3476 1.3476
F4 1.3238 2.3329 3.7497 2.2012 2.7096 4.1321 4.5275 4.5275
F5 1.3229 2.3591 3.0057 2.2012 3.5657 2.6298 3.9539 3.9539
F6 2.3194 1.3511 2.3807 2.7096 3.5657 3.5472 2.7905 2.7905
F7 2.8085 2.3504 1.3442 4.1321 2.6298 3.5472 2.1848 2.1848
F8 3.4360 2.3361 1.3476 4.5275 3.9539 2.7905 2.1848 2.1734
F9 3.4360 2.3361 1.3476 4.5275 3.9539 2.7905 2.1848 2.1734
Maximum atom distance is 4.5275Å 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 127.389 C1 C2 F6 119.263
C2 C1 F4 122.498 C2 C1 F5 124.960
C2 C3 F7 111.548 C2 C3 F8 110.333
C2 C3 F9 110.333 C3 C2 F6 113.348
F4 C1 F5 112.542 F7 C3 F8 108.512
F7 C3 F9 108.512 F8 C3 F8 0.000

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