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Geometry for C4F6 (perfluorobutadiene) 1A C2

1910171554
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 INChIKey=LGPPATCNSOSOQH-UHFFFAOYSA-N

CCD/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1032 1.5813 -0.3606   -0.3339 -0.1709 1.5813
C2 0.2965 0.6657 0.5789   0.6253 -0.1791 0.6657
C3 -0.2965 -0.6657 0.5789   0.5107 0.4027 -0.6657
C4 -0.1032 -1.5813 -0.3606   -0.3738 0.0316 -1.5813
F5 0.6639 2.7621 -0.3638   -0.2288 -0.7216 2.7621
F6 -0.6639 1.3968 -1.4088   -1.5105 0.3793 1.3968
F7 1.0807 0.9659 1.6271   1.8052 -0.7461 0.9659
F8 -1.0807 -0.9659 1.6271   1.3877 1.3747 -0.9659
F9 0.6639 -1.3968 -1.4088   -1.2540 -0.9235 -1.3968
F10 -0.6639 -2.7621 -0.3638   -0.4852 0.5811 -2.7621
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3260 2.4681 3.1694 1.3072 1.3119 2.2990 3.4411 3.2066 4.4107
C2 1.3260 1.4575 2.4681 2.3278 2.3254 1.3431 2.3786 2.8878 3.6826
C3 2.4681 1.4575 1.3260 3.6826 2.8878 2.3786 1.3431 2.3254 2.3278
C4 3.1694 2.4681 1.3260 4.4107 3.2066 3.4411 2.2990 1.3119 1.3072
F5 1.3072 2.3278 3.6826 4.4107 2.1723 2.7137 4.5723 4.2882 5.6816
F6 1.3119 2.3254 2.8878 3.2066 2.1723 3.5279 3.8694 3.0930 4.2882
F7 2.2990 1.3431 2.3786 3.4411 2.7137 3.5279 2.8989 3.8694 4.5723
F8 3.4411 2.3786 1.3431 2.2990 4.5723 3.8694 2.8989 3.5279 2.7137
F9 3.2066 2.8878 2.3254 1.3119 4.2882 3.0930 3.8694 3.5279 2.1723
F10 4.4107 3.6826 2.3278 1.3072 5.6816 4.2882 4.5723 2.7137 2.1723
Maximum atom distance is 5.6816Å between atoms F5 and F10.
picture of perfluorobutadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.852 C1 C2 F7 118.930
C2 C1 F5 124.262 C2 C1 F6 123.652
C2 C3 C4 124.852 C2 C3 F8 116.214
C3 C2 F7 116.214 C3 C4 F9 123.652
C3 C4 F10 124.262 C4 C3 F8 118.930
F5 C1 F6 112.080 F9 C4 F10 112.080

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