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

PBEPBEultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0240 1.4297 0.0000   1.4151 -0.2050 0.0000
C2 -0.5029 0.1781 0.0000   0.1130 -0.5214 0.0000
C3 0.2813 -1.1020 0.0000   -1.0574 0.4187 0.0000
F4 -0.8136 2.4891 0.0000   2.3659 -1.1225 0.0000
F5 1.2521 1.7614 0.0000   1.9059 1.0187 0.0000
F6 -1.8382 -0.0089 0.0000   -0.2418 -1.8223 0.0000
F7 1.6116 -0.8790 0.0000   -0.6677 1.7100 0.0000
F8 -0.0240 -1.8499 1.0899   -1.8380 0.2106 1.0899
F9 -0.0240 -1.8499 -1.0899   -1.8380 0.2106 -1.0899
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3400 2.5500 1.3213 1.3185 2.3153 2.8294 3.4559 3.4559
C2 1.3400 1.5012 2.3317 2.3636 1.3483 2.3640 2.3516 2.3516
C3 2.5500 1.5012 3.7543 3.0234 2.3848 1.3488 1.3567 1.3567
F4 1.3213 2.3317 3.7543 2.1901 2.6999 4.1504 4.5429 4.5429
F5 1.3185 2.3636 3.0234 2.1901 3.5614 2.6648 3.9822 3.9822
F6 2.3153 1.3483 2.3848 2.6999 3.5614 3.5578 2.8051 2.8051
F7 2.8294 2.3640 1.3488 4.1504 2.6648 3.5578 2.1922 2.1922
F8 3.4559 2.3516 1.3567 4.5429 3.9822 2.8051 2.1922 2.1798
F9 3.4559 2.3516 1.3567 4.5429 3.9822 2.8051 2.1922 2.1798
Maximum atom distance is 4.5429Å 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 127.569 C1 C2 F6 118.911
C2 C1 F4 122.366 C2 C1 F5 125.510
C2 C3 F7 111.978 C2 C3 F8 110.641
C2 C3 F9 110.641 C3 C2 F6 113.520
F4 C1 F5 112.124 F7 C3 F8 108.246
F7 C3 F9 108.246 F8 C3 F8 0.000

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