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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4F4 (tetrafluorcyclobutadiene)
1AG C2H
1910171554
InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7 INChIKey=CZCWNUQRLNESIL-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1254 |
0.7543 |
0.6504 |
|
0.6535 |
0.1080 |
0.7543 |
| C2 |
-0.1254 |
-0.7543 |
0.6504 |
|
0.6469 |
-0.1426 |
-0.7543 |
| C3 |
-0.1254 |
-0.7543 |
-0.6504 |
|
-0.6535 |
-0.1080 |
-0.7543 |
| C4 |
0.1254 |
0.7543 |
-0.6504 |
|
-0.6469 |
0.1426 |
0.7543 |
| F5 |
-0.1254 |
1.6486 |
1.5551 |
|
1.5512 |
-0.1667 |
1.6486 |
| F6 |
0.1254 |
-1.6486 |
1.5551 |
|
1.5579 |
0.0839 |
-1.6486 |
| F7 |
0.1254 |
-1.6486 |
-1.5551 |
|
-1.5512 |
0.1667 |
-1.6486 |
| F8 |
-0.1254 |
1.6486 |
-1.5551 |
|
-1.5579 |
-0.0839 |
1.6486 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5293 |
2.0077 |
1.3009 |
1.2966 |
2.5676 |
3.2617 |
2.3932 |
| C2 |
1.5293 |
|
1.3009 |
2.0077 |
2.5676 |
1.2966 |
2.3932 |
3.2617 |
| C3 |
2.0077 |
1.3009 |
|
1.5293 |
3.2617 |
2.3932 |
1.2966 |
2.5676 |
| C4 |
1.3009 |
2.0077 |
1.5293 |
| 2.3932 |
3.2617 |
2.5676 |
1.2966 |
| F5 |
1.2966 |
2.5676 |
3.2617 |
2.3932 |
| 3.3068 |
4.5397 |
3.1102 |
| F6 |
2.5676 |
1.2966 |
2.3932 |
3.2617 |
3.3068 |
| 3.1102 |
4.5397 |
| F7 |
3.2617 |
2.3932 |
1.2966 |
2.5676 |
4.5397 |
3.1102 |
| 3.3068 |
| F8 |
2.3932 |
3.2617 |
2.5676 |
1.2966 |
3.1102 |
4.5397 |
3.3068 |
|
Maximum atom distance is 4.5397Å
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 |
130.446 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
134.246 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
130.446 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
134.246 |
|
C3 |
C2 |
F6 |
134.246 |
|
C3 |
C4 |
F8 |
130.446 |
|
C4 |
C1 |
F5 |
134.246 |
|
C4 |
C3 |
F7 |
130.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.