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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/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5907   0.5907 0.0000 0.0000
C2 0.0000 1.3045 -0.2346   -0.2346 0.0000 1.3045
C3 0.0000 -1.3045 -0.2346   -0.2346 0.0000 -1.3045
F4 1.1003 0.0000 1.3708   1.3708 1.1003 0.0000
F5 -1.1003 0.0000 1.3708   1.3708 -1.1003 0.0000
F6 0.0000 2.3438 0.6007   0.6007 0.0000 2.3438
F7 0.0000 -2.3438 0.6007   0.6007 0.0000 -2.3438
F8 1.0863 1.3683 -1.0060   -1.0060 1.0863 1.3683
F9 -1.0863 1.3683 -1.0060   -1.0060 -1.0863 1.3683
F10 -1.0863 -1.3683 -1.0060   -1.0060 -1.0863 -1.3683
F11 1.0863 -1.3683 -1.0060   -1.0060 1.0863 -1.3683
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9 F10 F11
C1 1.5437 1.5437 1.3488 1.3488 2.3439 2.3439 2.3668 2.3668 2.3668 2.3668
C2 1.5437 2.6090 2.3430 2.3430 1.3334 3.7427 1.3339 1.3339 2.9865 2.9865
C3 1.5437 2.6090 2.3430 2.3430 3.7427 1.3334 2.9865 2.9865 1.3339 1.3339
F4 1.3488 2.3430 2.3430 2.2006 2.7014 2.7014 2.7426 3.5076 3.5076 2.7426
F5 1.3488 2.3430 2.3430 2.2006 2.7014 2.7014 3.5076 2.7426 2.7426 3.5076
F6 2.3439 1.3334 3.7427 2.7014 2.7014 4.6877 2.1710 2.1710 4.1883 4.1883
F7 2.3439 3.7427 1.3334 2.7014 2.7014 4.6877 4.1883 4.1883 2.1710 2.1710
F8 2.3668 1.3339 2.9865 2.7426 3.5076 2.1710 4.1883 2.1727 3.4942 2.7366
F9 2.3668 1.3339 2.9865 3.5076 2.7426 2.1710 4.1883 2.1727 2.7366 3.4942
F10 2.3668 2.9865 1.3339 3.5076 2.7426 4.1883 2.1710 3.4942 2.7366 2.1727
F11 2.3668 2.9865 1.3339 2.7426 3.5076 4.1883 2.1710 2.7366 3.4942 2.1727
Maximum atom distance is 4.6877Å 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 108.892 C1 C2 F8 110.463
C1 C2 F9 110.463 C1 C3 F7 108.892
C1 C3 F10 110.463 C1 C3 F11 110.463
C2 C1 C3 115.360 C2 C1 F4 108.013
C2 C1 F5 108.013 C3 C1 F4 108.013
C3 C1 F5 108.013 F4 C1 F5 109.325
F6 C2 F8 108.966 F6 C2 F9 108.966
F7 C3 F10 108.966 F7 C3 F11 108.966
F8 C2 F9 109.058 F10 C3 F11 109.058

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