return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4F6 (perfluorobutadiene) 1Ag C2H

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

B3LYPultrafine/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1554 1.8581 0.0000   1.8263 0.3759 0.0000
C2 0.4666 0.5556 0.0000   0.4960 0.5296 0.0000
C3 -0.4666 -0.5556 0.0000   -0.4960 -0.5296 0.0000
C4 -0.1554 -1.8581 0.0000   -1.8263 -0.3759 0.0000
F5 1.0728 2.8086 0.0000   2.6606 1.4001 0.0000
F6 -1.0728 2.3395 0.0000   2.4508 -0.7861 0.0000
F7 1.7744 0.2251 0.0000   0.0119 1.7885 0.0000
F8 -1.7744 -0.2251 0.0000   -0.0119 -1.7885 0.0000
F9 1.0728 -2.3395 0.0000   -2.4508 0.7861 0.0000
F10 -1.0728 -2.8086 0.0000   -2.6606 -1.4001 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3392 2.4926 3.7292 1.3210 1.3192 2.2995 2.8397 4.2967 4.8256
C2 1.3392 1.4511 2.4926 2.3331 2.3563 1.3488 2.3731 2.9579 3.6996
C3 2.4926 1.4511 1.3392 3.6996 2.9579 2.3731 1.3488 2.3563 2.3331
C4 3.7292 2.4926 1.3392 4.8256 4.2967 2.8397 2.2995 1.3192 1.3210
F5 1.3210 2.3331 3.6996 4.8256 2.1963 2.6770 4.1605 5.1481 6.0130
F6 1.3192 2.3563 2.9579 4.2967 2.1963 3.5464 2.6589 5.1476 5.1481
F7 2.2995 1.3488 2.3731 2.8397 2.6770 3.5464 3.5772 2.6589 4.1605
F8 2.8397 2.3731 1.3488 2.2995 4.1605 2.6589 3.5772 3.5464 2.6770
F9 4.2967 2.9579 2.3563 1.3192 5.1481 5.1476 2.6589 3.5464 2.1963
F10 4.8256 3.6996 2.3331 1.3210 6.0130 5.1481 4.1605 2.6770 2.1963
Maximum atom distance is 6.0130Å 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 126.536 C1 C2 F7 117.618
C2 C1 F5 122.576 C2 C1 F6 124.841
C2 C3 C4 126.536 C2 C3 F8 115.846
C3 C2 F7 115.846 C3 C4 F9 124.841
C3 C4 F10 122.576 C4 C3 F8 117.618
F5 C1 F6 112.583 F9 C4 F10 112.583

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