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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

MP2/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0230 1.4346 0.0000   1.4193 -0.2107 0.0000
C2 -0.5080 0.1785 0.0000   0.1104 -0.5269 0.0000
C3 0.2801 -1.1097 0.0000   -1.0635 0.4230 0.0000
F4 -0.8078 2.5038 0.0000   2.3765 -1.1286 0.0000
F5 1.2615 1.7584 0.0000   1.9084 1.0204 0.0000
F6 -1.8497 -0.0094 0.0000   -0.2515 -1.8325 0.0000
F7 1.6094 -0.8809 0.0000   -0.6626 1.7109 0.0000
F8 -0.0230 -1.8538 1.0907   -1.8408 0.2198 1.0907
F9 -0.0230 -1.8538 -1.0907   -1.8408 0.2198 -1.0907
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3465 2.5623 1.3263 1.3247 2.3285 2.8331 3.4645 3.4645
C2 1.3465 1.5101 2.3446 2.3722 1.3548 2.3676 2.3568 2.3568
C3 2.5623 1.5101 3.7737 3.0313 2.3972 1.3488 1.3547 1.3547
F4 1.3263 2.3446 3.7737 2.1994 2.7207 4.1592 4.5600 4.5600
F5 1.3247 2.3722 3.0313 2.1994 3.5784 2.6621 3.9859 3.9859
F6 2.3285 1.3548 2.3972 2.7207 3.5784 3.5672 2.8156 2.8156
F7 2.8331 2.3676 1.3488 4.1592 2.6621 3.5672 2.1911 2.1911
F8 3.4645 2.3568 1.3547 4.5600 3.9859 2.8156 2.1911 2.1813
F9 3.4645 2.3568 1.3547 4.5600 3.9859 2.8156 2.1911 2.1813
Maximum atom distance is 4.5600Å 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 127.434 C1 C2 F6 119.080
C2 C1 F4 122.615 C2 C1 F5 125.257
C2 C3 F7 111.691 C2 C3 F8 110.594
C2 C3 F9 110.594 C3 C2 F6 113.486
F4 C1 F5 112.128 F7 C3 F8 108.284
F7 C3 F9 108.284 F8 C3 F8 0.000

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