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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/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5902   0.5902 0.0000 0.0000
C2 0.0000 1.3183 -0.2362   -0.2362 0.0000 1.3183
C3 0.0000 -1.3183 -0.2362   -0.2362 0.0000 -1.3183
F4 1.0976 0.0000 1.3710   1.3710 1.0976 0.0000
F5 -1.0976 0.0000 1.3710   1.3710 -1.0976 0.0000
F6 0.0000 2.3532 0.6052   0.6052 0.0000 2.3532
F7 0.0000 -2.3532 0.6052   0.6052 0.0000 -2.3532
F8 1.0860 1.3919 -1.0077   -1.0077 1.0860 1.3919
F9 -1.0860 1.3919 -1.0077   -1.0077 -1.0860 1.3919
F10 -1.0860 -1.3919 -1.0077   -1.0077 -1.0860 -1.3919
F11 1.0860 -1.3919 -1.0077   -1.0077 1.0860 -1.3919
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9 F10 F11
C1 1.5559 1.5559 1.3470 1.3470 2.3533 2.3533 2.3812 2.3812 2.3812 2.3812
C2 1.5559 2.6366 2.3507 2.3507 1.3338 3.7667 1.3342 1.3342 3.0198 3.0198
C3 1.5559 2.6366 2.3507 2.3507 3.7667 1.3338 3.0198 3.0198 1.3342 1.3342
F4 1.3470 2.3507 2.3507 2.1951 2.7072 2.7072 2.7561 3.5162 3.5162 2.7561
F5 1.3470 2.3507 2.3507 2.1951 2.7072 2.7072 3.5162 2.7561 2.7561 3.5162
F6 2.3533 1.3338 3.7667 2.7072 2.7072 4.7065 2.1691 2.1691 4.2198 4.2198
F7 2.3533 3.7667 1.3338 2.7072 2.7072 4.7065 4.2198 4.2198 2.1691 2.1691
F8 2.3812 1.3342 3.0198 2.7561 3.5162 2.1691 4.2198 2.1719 3.5308 2.7837
F9 2.3812 1.3342 3.0198 3.5162 2.7561 2.1691 4.2198 2.1719 2.7837 3.5308
F10 2.3812 3.0198 1.3342 3.5162 2.7561 4.2198 2.1691 3.5308 2.7837 2.1719
F11 2.3812 3.0198 1.3342 2.7561 3.5162 4.2198 2.1691 2.7837 3.5308 2.1719
Maximum atom distance is 4.7065Å 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 108.806 C1 C2 F8 110.725
C1 C2 F9 110.725 C1 C3 F7 108.806
C1 C3 F10 110.725 C1 C3 F11 110.725
C2 C1 C3 115.834 C2 C1 F4 107.933
C2 C1 F5 107.933 C3 C1 F4 107.933
C3 C1 F5 107.933 F4 C1 F5 109.143
F6 C2 F8 108.784 F6 C2 F9 108.784
F7 C3 F10 108.784 F7 C3 F11 108.784
F8 C2 F9 108.971 F10 C3 F11 108.971

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