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Geometry for C3F6 (hexafluoropropene) 1A' CS

1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N

M06-2X/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0217 1.4111 0.0000   1.3964 -0.2045 0.0000
C2 -0.5097 0.1783 0.0000   0.1107 -0.5285 0.0000
C3 0.2767 -1.0941 0.0000   -1.0490 0.4161 0.0000
F4 -0.7913 2.4708 0.0000   2.3474 -1.1049 0.0000
F5 1.2497 1.7186 0.0000   1.8661 1.0164 0.0000
F6 -1.8326 -0.0095 0.0000   -0.2469 -1.8159 0.0000
F7 1.5876 -0.8551 0.0000   -0.6421 1.6851 0.0000
F8 -0.0217 -1.8275 1.0762   -1.8149 0.2153 1.0762
F9 -0.0217 -1.8275 -1.0762   -1.8149 0.2153 -1.0762
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3259 2.5229 1.3097 1.3081 2.3016 2.7795 3.4127 3.4127
C2 1.3259 1.4957 2.3098 2.3384 1.3361 2.3381 2.3280 2.3280
C3 2.5229 1.4957 3.7214 2.9762 2.3718 1.3326 1.3361 1.3361
F4 1.3097 2.3098 3.7214 2.1752 2.6900 4.0892 4.4973 4.4973
F5 1.3081 2.3384 2.9762 2.1752 3.5336 2.5958 3.9178 3.9178
F6 2.3016 1.3361 2.3718 2.6900 3.5336 3.5232 2.7826 2.7826
F7 2.7795 2.3381 1.3326 4.0892 2.5958 3.5232 2.1665 2.1665
F8 3.4127 2.3280 1.3361 4.4973 3.9178 2.7826 2.1665 2.1524
F9 3.4127 2.3280 1.3361 4.4973 3.9178 2.7826 2.1665 2.1524
Maximum atom distance is 4.4973Å between atoms F4 and F8.
picture of hexafluoropropene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 126.686 C1 C2 F6 119.672
C2 C1 F4 122.417 C2 C1 F5 125.192
C2 C3 F7 111.390 C2 C3 F8 110.459
C2 C3 F9 110.459 C3 C2 F6 113.642
F4 C1 F5 112.392 F7 C3 F8 108.551
F7 C3 F9 108.551 F8 C3 F8 0.000

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