|
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
MP2=FULL/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0002 |
0.8087 |
0.6862 |
|
0.6859 |
-0.0216 |
0.8087 |
| C2 |
0.0002 |
-0.8087 |
0.6862 |
|
0.6859 |
-0.0212 |
-0.8087 |
| C3 |
0.0002 |
-0.8087 |
-0.6862 |
|
-0.6859 |
0.0216 |
-0.8087 |
| C4 |
-0.0002 |
0.8087 |
-0.6862 |
|
-0.6859 |
0.0212 |
0.8087 |
| F5 |
0.0002 |
1.7202 |
1.6869 |
|
1.6860 |
-0.0525 |
1.7202 |
| F6 |
-0.0002 |
-1.7202 |
1.6869 |
|
1.6860 |
-0.0529 |
-1.7202 |
| F7 |
-0.0002 |
-1.7202 |
-1.6869 |
|
-1.6860 |
0.0525 |
-1.7202 |
| F8 |
0.0002 |
1.7202 |
-1.6869 |
|
-1.6860 |
0.0529 |
1.7202 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
| 1.6173 |
2.1212 |
1.3724 |
1.3536 |
2.7196 |
3.4679 |
2.5421 |
| C2 |
1.6173 |
|
1.3724 |
2.1212 |
2.7196 |
1.3536 |
2.5421 |
3.4679 |
| C3 |
2.1212 |
1.3724 |
| 1.6173 |
3.4679 |
2.5421 |
1.3536 |
2.7196 |
| C4 |
1.3724 |
2.1212 |
1.6173 |
| 2.5421 |
3.4679 |
2.7196 |
1.3536 |
| F5 |
1.3536 |
2.7196 |
3.4679 |
2.5421 |
| 3.4404 |
4.8185 |
3.3737 |
| F6 |
2.7196 |
1.3536 |
2.5421 |
3.4679 |
3.4404 |
| 3.3737 |
4.8185 |
| F7 |
3.4679 |
2.5421 |
1.3536 |
2.7196 |
4.8185 |
3.3737 |
| 3.4404 |
| F8 |
2.5421 |
3.4679 |
2.7196 |
1.3536 |
3.3737 |
4.8185 |
3.4404 |
|
Maximum atom distance is 4.8185Å
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 |
132.332 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
137.668 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
132.332 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
137.668 |
|
C3 |
C2 |
F6 |
137.668 |
|
C3 |
C4 |
F8 |
132.332 |
|
C4 |
C1 |
F5 |
137.668 |
|
C4 |
C3 |
F7 |
132.332 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.