|
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 C4F4 (tetrafluorcyclobutadiene)
1AG C2H
1910171554
InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7 INChIKey=CZCWNUQRLNESIL-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0002 |
0.7863 |
0.6495 |
|
0.6493 |
-0.0163 |
0.7863 |
| C2 |
-0.0002 |
-0.7863 |
0.6495 |
|
0.6493 |
-0.0166 |
-0.7863 |
| C3 |
-0.0002 |
-0.7863 |
-0.6495 |
|
-0.6493 |
0.0163 |
-0.7863 |
| C4 |
0.0002 |
0.7863 |
-0.6495 |
|
-0.6493 |
0.0166 |
0.7863 |
| F5 |
-0.0002 |
1.6294 |
1.6241 |
|
1.6236 |
-0.0413 |
1.6294 |
| F6 |
0.0002 |
-1.6294 |
1.6241 |
|
1.6236 |
-0.0410 |
-1.6294 |
| F7 |
0.0002 |
-1.6294 |
-1.6241 |
|
-1.6236 |
0.0413 |
-1.6294 |
| F8 |
-0.0002 |
1.6294 |
-1.6241 |
|
-1.6236 |
0.0410 |
1.6294 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5726 |
2.0398 |
1.2990 |
1.2886 |
2.6049 |
3.3174 |
2.4249 |
| C2 |
1.5726 |
|
1.2990 |
2.0398 |
2.6049 |
1.2886 |
2.4249 |
3.3174 |
| C3 |
2.0398 |
1.2990 |
|
1.5726 |
3.3174 |
2.4249 |
1.2886 |
2.6049 |
| C4 |
1.2990 |
2.0398 |
1.5726 |
| 2.4249 |
3.3174 |
2.6049 |
1.2886 |
| F5 |
1.2886 |
2.6049 |
3.3174 |
2.4249 |
| 3.2588 |
4.6011 |
3.2482 |
| F6 |
2.6049 |
1.2886 |
2.4249 |
3.3174 |
3.2588 |
| 3.2482 |
4.6011 |
| F7 |
3.3174 |
2.4249 |
1.2886 |
2.6049 |
4.6011 |
3.2482 |
| 3.2588 |
| F8 |
2.4249 |
3.3174 |
2.6049 |
1.2886 |
3.2482 |
4.6011 |
3.2588 |
|
Maximum atom distance is 4.6011Å
between atoms F5 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
90.000 |
|
C1 |
C2 |
F6 |
130.861 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
139.139 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
130.861 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
139.139 |
|
C3 |
C2 |
F6 |
139.139 |
|
C3 |
C4 |
F8 |
130.861 |
|
C4 |
C1 |
F5 |
139.139 |
|
C4 |
C3 |
F7 |
130.861 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.