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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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5903   0.5903 0.0000 0.0000
C2 0.0000 1.3401 -0.2356   -0.2356 0.0000 1.3401
C3 0.0000 -1.3401 -0.2356   -0.2356 0.0000 -1.3401
F4 1.1414 0.0000 1.4116   1.4116 1.1414 0.0000
F5 -1.1414 0.0000 1.4116   1.4116 -1.1414 0.0000
F6 0.0000 2.4230 0.6378   0.6378 0.0000 2.4230
F7 0.0000 -2.4230 0.6378   0.6378 0.0000 -2.4230
F8 1.1315 1.4246 -1.0446   -1.0446 1.1315 1.4246
F9 -1.1315 1.4246 -1.0446   -1.0446 -1.1315 1.4246
F10 -1.1315 -1.4246 -1.0446   -1.0446 -1.1315 -1.4246
F11 1.1315 -1.4246 -1.0446   -1.0446 1.1315 -1.4246
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9 F10 F11
C1 1.5742 1.5742 1.4062 1.4062 2.4234 2.4234 2.4459 2.4459 2.4459 2.4459
C2 1.5742 2.6802 2.4108 2.4108 1.3912 3.8631 1.3935 1.3935 3.0949 3.0949
C3 1.5742 2.6802 2.4108 2.4108 3.8631 1.3912 3.0949 3.0949 1.3935 1.3935
F4 1.4062 2.4108 2.4108 2.2828 2.7879 2.7879 2.8394 3.6371 3.6371 2.8394
F5 1.4062 2.4108 2.4108 2.2828 2.7879 2.7879 3.6371 2.8394 2.8394 3.6371
F6 2.4234 1.3912 3.8631 2.7879 2.7879 4.8459 2.2600 2.2600 4.3491 4.3491
F7 2.4234 3.8631 1.3912 2.7879 2.7879 4.8459 4.3491 4.3491 2.2600 2.2600
F8 2.4459 1.3935 3.0949 2.8394 3.6371 2.2600 4.3491 2.2630 3.6386 2.8492
F9 2.4459 1.3935 3.0949 3.6371 2.8394 2.2600 4.3491 2.2630 2.8492 3.6386
F10 2.4459 3.0949 1.3935 3.6371 2.8394 4.3491 2.2600 3.6386 2.8492 2.2630
F11 2.4459 3.0949 1.3935 2.8394 3.6371 4.3491 2.2600 2.8492 3.6386 2.2630
Maximum atom distance is 4.8459Å 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 109.467 C1 C2 F8 110.866
C1 C2 F9 110.866 C1 C3 F7 109.467
C1 C3 F10 110.866 C1 C3 F11 110.866
C2 C1 C3 116.711 C2 C1 F4 107.844
C2 C1 F5 107.844 C3 C1 F4 107.844
C3 C1 F5 107.844 F4 C1 F5 108.526
F6 C2 F8 108.499 F6 C2 F9 108.499
F7 C3 F10 108.499 F7 C3 F11 108.499
F8 C2 F9 108.577 F10 C3 F11 108.577

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