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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
MP3/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1124 |
0.7696 |
0.6662 |
|
0.6714 |
0.0754 |
0.7696 |
| C2 |
-0.1124 |
-0.7696 |
0.6662 |
|
0.6590 |
-0.1491 |
-0.7696 |
| C3 |
-0.1124 |
-0.7696 |
-0.6662 |
|
-0.6714 |
-0.0754 |
-0.7696 |
| C4 |
0.1124 |
0.7696 |
-0.6662 |
|
-0.6590 |
0.1491 |
0.7696 |
| F5 |
-0.1124 |
1.6707 |
1.6108 |
|
1.6021 |
-0.2014 |
1.6707 |
| F6 |
0.1124 |
-1.6707 |
1.6108 |
|
1.6145 |
0.0231 |
-1.6707 |
| F7 |
0.1124 |
-1.6707 |
-1.6108 |
|
-1.6021 |
0.2014 |
-1.6707 |
| F8 |
-0.1124 |
1.6707 |
-1.6108 |
|
-1.6145 |
-0.0231 |
1.6707 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5555 |
2.0482 |
1.3325 |
1.3247 |
2.6167 |
3.3376 |
2.4591 |
| C2 |
1.5555 |
|
1.3325 |
2.0482 |
2.6167 |
1.3247 |
2.4591 |
3.3376 |
| C3 |
2.0482 |
1.3325 |
|
1.5555 |
3.3376 |
2.4591 |
1.3247 |
2.6167 |
| C4 |
1.3325 |
2.0482 |
1.5555 |
| 2.4591 |
3.3376 |
2.6167 |
1.3247 |
| F5 |
1.3247 |
2.6167 |
3.3376 |
2.4591 |
| 3.3490 |
4.6469 |
3.2215 |
| F6 |
2.6167 |
1.3247 |
2.4591 |
3.3376 |
3.3490 |
| 3.2215 |
4.6469 |
| F7 |
3.3376 |
2.4591 |
1.3247 |
2.6167 |
4.6469 |
3.2215 |
| 3.3490 |
| F8 |
2.4591 |
3.3376 |
2.6167 |
1.3247 |
3.2215 |
4.6469 |
3.3490 |
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Maximum atom distance is 4.6469Å
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 |
130.436 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
135.481 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
130.436 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
135.481 |
|
C3 |
C2 |
F6 |
135.481 |
|
C3 |
C4 |
F8 |
130.436 |
|
C4 |
C1 |
F5 |
135.481 |
|
C4 |
C3 |
F7 |
130.436 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.