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Geometry for C3F8 (perfluoropropane) 1A1 C2V

1910171554
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 INChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N

QCISD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5851   0.5851 0.0000 0.0000
C2 0.0000 1.2999 -0.2318   -0.2318 0.0000 1.2999
C3 0.0000 -1.2999 -0.2318   -0.2318 0.0000 -1.2999
F4 1.1054 0.0000 1.3667   1.3667 1.1054 0.0000
F5 -1.1054 0.0000 1.3667   1.3667 -1.1054 0.0000
F6 0.0000 2.3424 0.6065   0.6065 0.0000 2.3424
F7 0.0000 -2.3424 0.6065   0.6065 0.0000 -2.3424
F8 1.0902 1.3618 -1.0069   -1.0069 1.0902 1.3618
F9 -1.0902 1.3618 -1.0069   -1.0069 -1.0902 1.3618
F10 -1.0902 -1.3618 -1.0069   -1.0069 -1.0902 -1.3618
F11 1.0902 -1.3618 -1.0069   -1.0069 1.0902 -1.3618
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9 F10 F11
C1 1.5353 1.5353 1.3538 1.3538 2.3425 2.3425 2.3616 2.3616 2.3616 2.3616
C2 1.5353 2.5999 2.3381 2.3381 1.3378 3.7376 1.3390 1.3390 2.9789 2.9789
C3 1.5353 2.5999 2.3381 2.3381 3.7376 1.3378 2.9789 2.9789 1.3390 1.3390
F4 1.3538 2.3381 2.3381 2.2108 2.6994 2.6994 2.7365 3.5084 3.5084 2.7365
F5 1.3538 2.3381 2.3381 2.2108 2.6994 2.6994 3.5084 2.7365 2.7365 3.5084
F6 2.3425 1.3378 3.7376 2.6994 2.6994 4.6848 2.1802 2.1802 4.1848 4.1848
F7 2.3425 3.7376 1.3378 2.6994 2.6994 4.6848 4.1848 4.1848 2.1802 2.1802
F8 2.3616 1.3390 2.9789 2.7365 3.5084 2.1802 4.1848 2.1803 3.4888 2.7236
F9 2.3616 1.3390 2.9789 3.5084 2.7365 2.1802 4.1848 2.1803 2.7236 3.4888
F10 2.3616 2.9789 1.3390 3.5084 2.7365 4.1848 2.1802 3.4888 2.7236 2.1803
F11 2.3616 2.9789 1.3390 2.7365 3.5084 4.1848 2.1802 2.7236 3.4888 2.1803
Maximum atom distance is 4.6848Å between atoms F6 and F7.
picture of perfluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.045 C1 C2 F8 110.310
C1 C2 F9 110.310 C1 C3 F7 109.045
C1 C3 F10 110.310 C1 C3 F11 110.310
C2 C1 C3 115.704 C2 C1 F4 107.890
C2 C1 F5 107.890 C3 C1 F4 107.890
C3 C1 F5 107.890 F4 C1 F5 109.479
F6 C2 F8 109.070 F6 C2 F9 109.070
F7 C3 F10 109.070 F7 C3 F11 109.070
F8 C2 F9 109.008 F10 C3 F11 109.008

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