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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

PM3


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6713
C2 0.0000 1.3177 -0.2378
C3 0.0000 -1.3177 -0.2378
F4 1.0734 0.0000 1.4822
F5 -1.0734 0.0000 1.4822
F6 0.0000 2.4288 0.5149
F7 0.0000 -2.4288 0.5149
F8 1.0815 1.3795 -1.0312
F9 -1.0815 1.3795 -1.0312
F10 -1.0815 -1.3795 -1.0312
F11 1.0815 -1.3795 -1.0312
C1 0.0000 0.0000 0.6716
C2 0.0000 1.3179 -0.2377
C3 0.0000 -1.3179 -0.2377
F4 1.0735 0.0000 1.4823
F5 -1.0735 0.0000 1.4823
F6 0.0000 2.4292 0.5147
F7 0.0000 -2.4292 0.5147
F8 1.0812 1.3794 -1.0312
F9 -1.0812 1.3794 -1.0312
F10 -1.0812 -1.3794 -1.0312
F11 1.0812 -1.3794 -1.0312
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9 F10 F11 C12 C13 C14 F15 F16 F17 F18 F19 F20 F21 F22
C1 1.6009 1.6009 1.3452 1.3452 2.4338 2.4338 2.4436 2.4436 2.4436 2.4436 0.0003 1.6010 1.6010 1.3454 1.3454 2.4343 2.4343 2.4434 2.4434 2.4434 2.4434
C2 1.6009 2.6355 2.4180 2.4180 1.3420 3.8214 1.3427 1.3427 3.0123 3.0123 1.6011 0.0002 2.6356 2.4182 2.4182 1.3422 3.8218 1.3425 1.3425 3.0122 3.0122
C3 1.6009 2.6355 2.4180 2.4180 3.8214 1.3420 3.0123 3.0123 1.3427 1.3427 1.6011 2.6356 0.0002 2.4182 2.4182 3.8218 1.3422 3.0122 3.0122 1.3425 1.3425
F4 1.3452 2.4180 2.4180 2.1467 2.8261 2.8261 2.8670 3.5866 3.5866 2.8670 1.3450 2.4180 2.4180 0.0002 2.1469 2.8265 2.8265 2.8670 3.5864 3.5864 2.8670
F5 1.3452 2.4180 2.4180 2.1467 2.8261 2.8261 3.5866 2.8670 2.8670 3.5866 1.3450 2.4180 2.4180 2.1469 0.0002 2.8265 2.8265 3.5864 2.8670 2.8670 3.5864
F6 2.4338 1.3420 3.8214 2.8261 2.8261 4.8575 2.1590 2.1590 4.2500 4.2500 2.4338 1.3418 3.8215 2.8261 2.8261 0.0005 4.8580 2.1589 2.1589 4.2499 4.2499
F7 2.4338 3.8214 1.3420 2.8261 2.8261 4.8575 4.2500 4.2500 2.1590 2.1590 2.4338 3.8215 1.3418 2.8261 2.8261 4.8580 0.0005 4.2499 4.2499 2.1589 2.1589
F8 2.4436 1.3427 3.0123 2.8670 3.5866 2.1590 4.2500 2.1630 3.5057 2.7589 2.4438 1.3428 3.0125 2.8671 3.5867 2.1590 4.2503 0.0003 2.1627 3.5055 2.7589
F9 2.4436 1.3427 3.0123 3.5866 2.8670 2.1590 4.2500 2.1630 2.7589 3.5057 2.4438 1.3428 3.0125 3.5867 2.8671 2.1590 4.2503 2.1627 0.0003 2.7589 3.5055
F10 2.4436 3.0123 1.3427 3.5866 2.8670 4.2500 2.1590 3.5057 2.7589 2.1630 2.4438 3.0125 1.3428 3.5867 2.8671 4.2503 2.1590 3.5055 2.7589 0.0003 2.1627
F11 2.4436 3.0123 1.3427 2.8670 3.5866 4.2500 2.1590 2.7589 3.5057 2.1630 2.4438 3.0125 1.3428 2.8671 3.5867 4.2503 2.1590 2.7589 3.5055 2.1627 0.0003
C12 0.0003 1.6011 1.6011 1.3450 1.3450 2.4338 2.4338 2.4438 2.4438 2.4438 2.4438 1.6012 1.6012 1.3452 1.3452 2.4343 2.4343 2.4436 2.4436 2.4436 2.4436
C13 1.6010 0.0002 2.6356 2.4180 2.4180 1.3418 3.8215 1.3428 1.3428 3.0125 3.0125 1.6012 2.6358 2.4182 2.4182 1.3421 3.8219 1.3426 1.3426 3.0123 3.0123
C14 1.6010 2.6356 0.0002 2.4180 2.4180 3.8215 1.3418 3.0125 3.0125 1.3428 1.3428 1.6012 2.6358 2.4182 2.4182 3.8219 1.3421 3.0123 3.0123 1.3426 1.3426
F15 1.3454 2.4182 2.4182 0.0002 2.1469 2.8261 2.8261 2.8671 3.5867 3.5867 2.8671 1.3452 2.4182 2.4182 2.1470 2.8266 2.8266 2.8671 3.5865 3.5865 2.8671
F16 1.3454 2.4182 2.4182 2.1469 0.0002 2.8261 2.8261 3.5867 2.8671 2.8671 3.5867 1.3452 2.4182 2.4182 2.1470 2.8266 2.8266 3.5865 2.8671 2.8671 3.5865
F17 2.4343 1.3422 3.8218 2.8265 2.8265 0.0005 4.8580 2.1590 2.1590 4.2503 4.2503 2.4343 1.3421 3.8219 2.8266 2.8266 4.8584 2.1589 2.1589 4.2502 4.2502
F18 2.4343 3.8218 1.3422 2.8265 2.8265 4.8580 0.0005 4.2503 4.2503 2.1590 2.1590 2.4343 3.8219 1.3421 2.8266 2.8266 4.8584 4.2502 4.2502 2.1589 2.1589
F19 2.4434 1.3425 3.0122 2.8670 3.5864 2.1589 4.2499 0.0003 2.1627 3.5055 2.7589 2.4436 1.3426 3.0123 2.8671 3.5865 2.1589 4.2502 2.1625 3.5053 2.7588
F20 2.4434 1.3425 3.0122 3.5864 2.8670 2.1589 4.2499 2.1627 0.0003 2.7589 3.5055 2.4436 1.3426 3.0123 3.5865 2.8671 2.1589 4.2502 2.1625 2.7588 3.5053
F21 2.4434 3.0122 1.3425 3.5864 2.8670 4.2499 2.1589 3.5055 2.7589 0.0003 2.1627 2.4436 3.0123 1.3426 3.5865 2.8671 4.2502 2.1589 3.5053 2.7588 2.1625
F22 2.4434 3.0122 1.3425 2.8670 3.5864 4.2499 2.1589 2.7589 3.5055 2.1627 0.0003 2.4436 3.0123 1.3426 2.8671 3.5865 4.2502 2.1589 2.7588 3.5053 2.1625
Maximum atom distance is 4.8584Å between atoms F17 and F18.
picture of perfluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 111.281 C1 C2 F8 111.924
C1 C2 F9 111.924 C1 C3 F7 111.281
C1 C3 F10 111.924 C1 C3 F11 111.924
C2 C1 C3 110.796 C2 C1 F4 110.017
C2 C1 F5 110.017 C3 C1 F4 110.017
C3 C1 F5 110.017 F4 C1 F5 105.863
F6 C2 F8 107.059 F6 C2 F9 107.059
F7 C3 F10 107.059 F7 C3 F11 107.059
F8 C2 F9 107.308 F10 C3 F11 107.308

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