return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3F6 (hexafluoropropene) 1A' CS

1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N

CCSD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0244 1.4191 0.0000   1.4040 -0.2078 0.0000
C2 -0.5005 0.1767 0.0000   0.1105 -0.5192 0.0000
C3 0.2801 -1.0992 0.0000   -1.0537 0.4200 0.0000
F4 -0.8091 2.4808 0.0000   2.3553 -1.1234 0.0000
F5 1.2553 1.7401 0.0000   1.8879 1.0196 0.0000
F6 -1.8349 -0.0177 0.0000   -0.2550 -1.8172 0.0000
F7 1.6006 -0.8686 0.0000   -0.6541 1.6996 0.0000
F8 -0.0244 -1.8329 1.0839   -1.8206 0.2130 1.0839
F9 -0.0244 -1.8329 -1.0839   -1.8206 0.2130 -1.0839
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3304 2.5366 1.3203 1.3194 2.3113 2.8060 3.4278 3.4278
C2 1.3304 1.4958 2.3247 2.3510 1.3485 2.3468 2.3324 2.3324
C3 2.5366 1.4958 3.7421 3.0021 2.3755 1.3405 1.3438 1.3438
F4 1.3203 2.3247 3.7421 2.1933 2.7009 4.1262 4.5165 4.5165
F5 1.3194 2.3510 3.0021 2.1933 3.5552 2.6314 3.9470 3.9470
F6 2.3113 1.3485 2.3755 2.7009 3.5552 3.5393 2.7835 2.7835
F7 2.8060 2.3468 1.3405 4.1262 2.6314 3.5393 2.1784 2.1784
F8 3.4278 2.3324 1.3438 4.5165 3.9470 2.7835 2.1784 2.1678
F9 3.4278 2.3324 1.3438 4.5165 3.9470 2.7835 2.1784 2.1678
Maximum atom distance is 4.5165Å 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 127.571 C1 C2 F6 119.260
C2 C1 F4 122.563 C2 C1 F5 125.052
C2 C3 F7 111.552 C2 C3 F8 110.333
C2 C3 F9 110.333 C3 C2 F6 113.169
F4 C1 F5 112.385 F7 C3 F8 108.489
F7 C3 F9 108.489 F8 C3 F8 0.000

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