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) 1A C2

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

B3LYP/CEP-121G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1844 1.5841 -0.3739   -0.3762 0.1797 1.5841
C2 0.1493 0.7157 0.5960   0.5978 -0.1418 0.7157
C3 -0.1493 -0.7157 0.5960   0.5941 0.1568 -0.7157
C4 0.1844 -1.5841 -0.3739   -0.3716 -0.1892 -1.5841
F5 0.1493 2.8676 -0.3708   -0.3688 -0.1540 2.8676
F6 -0.8680 1.2520 -1.4657   -1.4766 0.8494 1.2520
F7 0.8116 1.1938 1.6885   1.6986 -0.7902 1.1938
F8 -0.8116 -1.1938 1.6885   1.6781 0.8329 -1.1938
F9 0.8680 -1.2520 -1.4657   -1.4547 -0.8864 -1.2520
F10 -0.1493 -2.8676 -0.3708   -0.3726 0.1446 -2.8676
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3440 2.4962 3.1896 1.3262 1.3302 2.3233 3.5161 3.2161 4.4518
C2 1.3440 1.4622 2.4962 2.3591 2.3608 1.3640 2.4006 2.9393 3.7235
C3 2.4962 1.4622 1.3440 3.7235 2.9393 2.4006 1.3640 2.3608 2.3591
C4 3.1896 2.4962 1.3440 4.4518 3.2161 3.5161 2.3233 1.3302 1.3262
F5 1.3262 2.3591 3.7235 4.4518 2.2009 2.7351 4.6539 4.3229 5.7430
F6 1.3302 2.3608 2.9393 3.2161 2.2009 3.5740 3.9918 3.0470 4.3229
F7 2.3233 1.3640 2.4006 3.5161 2.7351 3.5740 2.8871 3.9918 4.6539
F8 3.5161 2.4006 1.3640 2.3233 4.6539 3.9918 2.8871 3.5740 2.7351
F9 3.2161 2.9393 2.3608 1.3302 4.3229 3.0470 3.9918 3.5740 2.2009
F10 4.4518 3.7235 2.3591 1.3262 5.7430 4.3229 4.6539 2.7351 2.2009
Maximum atom distance is 5.7430Å 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 125.576 C1 C2 F7 118.173
C2 C1 F5 124.133 C2 C1 F6 123.964
C2 C3 C4 125.576 C2 C3 F8 116.247
C3 C2 F7 116.247 C3 C4 F9 123.964
C3 C4 F10 124.133 C4 C3 F8 118.173
F5 C1 F6 111.891 F9 C4 F10 111.891

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