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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

M06-2X/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0222 1.4159 0.0000   1.4015 -0.2025 0.0000
C2 -0.5063 0.1800 0.0000   0.1140 -0.5251 0.0000
C3 0.2773 -1.0975 0.0000   -1.0532 0.4149 0.0000
F4 -0.7966 2.4731 0.0000   2.3513 -1.1054 0.0000
F5 1.2475 1.7336 0.0000   1.8785 1.0162 0.0000
F6 -1.8303 -0.0063 0.0000   -0.2397 -1.8145 0.0000
F7 1.5912 -0.8653 0.0000   -0.6553 1.6886 0.0000
F8 -0.0222 -1.8337 1.0778   -1.8215 0.2118 1.0778
F9 -0.0222 -1.8337 -1.0778   -1.8215 0.2118 -1.0778
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3273 2.5312 1.3104 1.3088 2.3004 2.7941 3.4236 3.4236
C2 1.3273 1.4987 2.3113 2.3429 1.3370 2.3435 2.3347 2.3347
C3 2.5312 1.4987 3.7285 2.9927 2.3732 1.3343 1.3391 1.3391
F4 1.3104 2.3113 3.7285 2.1737 2.6862 4.1044 4.5066 4.5066
F5 1.3088 2.3429 2.9927 2.1737 3.5355 2.6215 3.9369 3.9369
F6 2.3004 1.3370 2.3732 2.6862 3.5355 3.5276 2.7874 2.7874
F7 2.7941 2.3435 1.3343 4.1044 2.6215 3.5276 2.1685 2.1685
F8 3.4236 2.3347 1.3391 4.5066 3.9369 2.7874 2.1685 2.1556
F9 3.4236 2.3347 1.3391 4.5066 3.9369 2.7874 2.1685 2.1556
Maximum atom distance is 4.5066Å 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 127.086 C1 C2 F6 119.403
C2 C1 F4 122.384 C2 C1 F5 125.439
C2 C3 F7 111.500 C2 C3 F8 110.592
C2 C3 F9 110.592 C3 C2 F6 113.511
F4 C1 F5 112.177 F7 C3 F8 108.413
F7 C3 F9 108.413 F8 C3 F8 0.000

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