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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

B3LYPultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0243 1.4233 0.0000   1.4086 -0.2058 0.0000
C2 -0.4995 0.1833 0.0000   0.1180 -0.5188 0.0000
C3 0.2802 -1.1009 0.0000   -1.0561 0.4184 0.0000
F4 -0.8072 2.4777 0.0000   2.3544 -1.1169 0.0000
F5 1.2450 1.7525 0.0000   1.8971 1.0111 0.0000
F6 -1.8289 -0.0046 0.0000   -0.2381 -1.8133 0.0000
F7 1.6020 -0.8825 0.0000   -0.6707 1.7015 0.0000
F8 -0.0243 -1.8402 1.0834   -1.8282 0.2109 1.0834
F9 -0.0243 -1.8402 -1.0834   -1.8282 0.2109 -1.0834
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3280 2.5425 1.3133 1.3113 2.3012 2.8216 3.4386 3.4386
C2 1.3280 1.5023 2.3149 2.3465 1.3426 2.3563 2.3439 2.3439
C3 2.5425 1.5023 3.7401 3.0121 2.3769 1.3397 1.3465 1.3465
F4 1.3133 2.3149 3.7401 2.1766 2.6844 4.1346 4.5200 4.5200
F5 1.3113 2.3465 3.0121 2.1766 3.5407 2.6591 3.9614 3.9614
F6 2.3012 1.3426 2.3769 2.6844 3.5407 3.5414 2.7928 2.7928
F7 2.8216 2.3563 1.3397 4.1346 2.6591 3.5414 2.1761 2.1761
F8 3.4386 2.3439 1.3465 4.5200 3.9614 2.7928 2.1761 2.1667
F9 3.4386 2.3439 1.3465 4.5200 3.9614 2.7928 2.1761 2.1667
Maximum atom distance is 4.5200Å 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 127.767 C1 C2 F6 119.016
C2 C1 F4 122.436 C2 C1 F5 125.509
C2 C3 F7 111.883 C2 C3 F8 110.610
C2 C3 F9 110.610 C3 C2 F6 113.217
F4 C1 F5 112.055 F7 C3 F8 108.215
F7 C3 F9 108.215 F8 C3 F8 0.000

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