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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

wB97X-D/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 0.5488   0.5488 0.0000 0.0000
C2 0.0000 1.3214 -0.2292   -0.2292 0.0000 1.3214
C3 0.0000 -1.3214 -0.2292   -0.2292 0.0000 -1.3214
F4 1.1081 0.0000 1.3315   1.3315 1.1081 0.0000
F5 -1.1081 0.0000 1.3315   1.3315 -1.1081 0.0000
F6 0.0000 2.3459 0.6445   0.6445 0.0000 2.3459
F7 0.0000 -2.3459 0.6445   0.6445 0.0000 -2.3459
F8 1.0848 1.4574 -1.0030   -1.0030 1.0848 1.4574
F9 -1.0848 1.4574 -1.0030   -1.0030 -1.0848 1.4574
F10 -1.0848 -1.4574 -1.0030   -1.0030 -1.0848 -1.4574
F11 1.0848 -1.4574 -1.0030   -1.0030 1.0848 -1.4574
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9 F10 F11
C1 1.5334 1.5334 1.3567 1.3567 2.3478 2.3478 2.3893 2.3893 2.3893 2.3893
C2 1.5334 2.6427 2.3259 2.3259 1.3464 3.7699 1.3394 1.3394 3.0817 3.0817
C3 1.5334 2.6427 2.3259 2.3259 3.7699 1.3464 3.0817 3.0817 1.3394 1.3394
F4 1.3567 2.3259 2.3259 2.2162 2.6838 2.6838 2.7522 3.5189 3.5189 2.7522
F5 1.3567 2.3259 2.3259 2.2162 2.6838 2.6838 3.5189 2.7522 2.7522 3.5189
F6 2.3478 1.3464 3.7699 2.6838 2.6838 4.6917 2.1634 2.1634 4.2843 4.2843
F7 2.3478 3.7699 1.3464 2.6838 2.6838 4.6917 4.2843 4.2843 2.1634 2.1634
F8 2.3893 1.3394 3.0817 2.7522 3.5189 2.1634 4.2843 2.1695 3.6336 2.9148
F9 2.3893 1.3394 3.0817 3.5189 2.7522 2.1634 4.2843 2.1695 2.9148 3.6336
F10 2.3893 3.0817 1.3394 3.5189 2.7522 4.2843 2.1634 3.6336 2.9148 2.1695
F11 2.3893 3.0817 1.3394 2.7522 3.5189 4.2843 2.1634 2.9148 3.6336 2.1695
Maximum atom distance is 4.6917Å 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 109.057 C1 C2 F8 112.372
C1 C2 F9 112.372 C1 C3 F7 109.057
C1 C3 F10 112.372 C1 C3 F11 112.372
C2 C1 C3 119.025 C2 C1 F4 107.020
C2 C1 F5 107.020 C3 C1 F4 107.020
C3 C1 F5 107.020 F4 C1 F5 109.529
F6 C2 F8 107.314 F6 C2 F9 107.314
F7 C3 F10 107.314 F7 C3 F11 107.314
F8 C2 F9 108.167 F10 C3 F11 108.167

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