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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

B2PLYP=FULLultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0236 1.4210 0.0000   1.4061 -0.2066 0.0000
C2 -0.4999 0.1813 0.0000   0.1154 -0.5191 0.0000
C3 0.2793 -1.0991 0.0000   -1.0539 0.4186 0.0000
F4 -0.8045 2.4746 0.0000   2.3503 -1.1167 0.0000
F5 1.2448 1.7473 0.0000   1.8931 1.0092 0.0000
F6 -1.8281 -0.0059 0.0000   -0.2415 -1.8121 0.0000
F7 1.5978 -0.8790 0.0000   -0.6658 1.6978 0.0000
F8 -0.0236 -1.8362 1.0808   -1.8240 0.2132 1.0808
F9 -0.0236 -1.8362 -1.0808   -1.8240 0.2132 -1.0808
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3280 2.5383 1.3114 1.3097 2.3005 2.8141 3.4319 3.4319
C2 1.3280 1.4989 2.3134 2.3443 1.3413 2.3504 2.3379 2.3379
C3 2.5383 1.4989 3.7344 3.0056 2.3740 1.3367 1.3429 1.3429
F4 1.3114 2.3134 3.7344 2.1745 2.6835 4.1253 4.5124 4.5124
F5 1.3097 2.3443 3.0056 2.1745 3.5378 2.6499 3.9520 3.9520
F6 2.3005 1.3413 2.3740 2.6835 3.5378 3.5354 2.7882 2.7882
F7 2.8141 2.3504 1.3367 4.1253 2.6499 3.5354 2.1711 2.1711
F8 3.4319 2.3379 1.3429 4.5124 3.9520 2.7882 2.1711 2.1616
F9 3.4319 2.3379 1.3429 4.5124 3.9520 2.7882 2.1711 2.1616
Maximum atom distance is 4.5124Å 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 127.663 C1 C2 F6 119.041
C2 C1 F4 122.443 C2 C1 F5 125.440
C2 C3 F7 111.846 C2 C3 F8 110.588
C2 C3 F9 110.588 C3 C2 F6 113.296
F4 C1 F5 112.117 F7 C3 F8 108.234
F7 C3 F9 108.234 F8 C3 F8 0.000

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