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Geometry for C6H6 (hexafluoropropene) 1A' CS

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

G3MP2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.0236 1.4170 0.0000
C2 -0.5014 0.1725 0.0000
C3 0.2798 -1.0943 0.0000
F4 -0.8112 2.4763 0.0000
F5 1.2556 1.7372 0.0000
F6 -1.8359 -0.0193 0.0000
F7 1.6021 -0.8606 0.0000
F8 -0.0236 -1.8319 1.0853
F9 -0.0236 -1.8319 -1.0853
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3330 2.5295 1.3200 1.3187 2.3124 2.7983 3.4254 3.4254
C2 1.3330 1.4883 2.3246 2.3527 1.3482 2.3435 2.3289 2.3289
C3 2.5295 1.4883 3.7336 2.9949 2.3731 1.3429 1.3469 1.3469
F4 1.3200 2.3246 3.7336 2.1950 2.6978 4.1181 4.5121 4.5121
F5 1.3187 2.3527 2.9949 2.1950 3.5556 2.6207 3.9436 3.9436
F6 2.3124 1.3482 2.3731 2.6978 3.5556 3.5394 2.7835 2.7835
F7 2.7983 2.3435 1.3429 4.1181 2.6207 3.5394 2.1828 2.1828
F8 3.4254 2.3289 1.3469 4.5121 3.9436 2.7835 2.1828 2.1707
F9 3.4254 2.3289 1.3469 4.5121 3.9436 2.7835 2.1828 2.1707
Maximum atom distance is 4.5121Å between atoms F4 and F8.
picture of hexafluoropropene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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