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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
PBEPBEultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1351 |
0.7656 |
0.6735 |
|
0.6796 |
0.1004 |
0.7656 |
| C2 |
-0.1351 |
-0.7656 |
0.6735 |
|
0.6657 |
-0.1695 |
-0.7656 |
| C3 |
-0.1351 |
-0.7656 |
-0.6735 |
|
-0.6796 |
-0.1004 |
-0.7656 |
| C4 |
0.1351 |
0.7656 |
-0.6735 |
|
-0.6657 |
0.1695 |
0.7656 |
| F5 |
-0.1351 |
1.6811 |
1.6023 |
|
1.5933 |
-0.2171 |
1.6811 |
| F6 |
0.1351 |
-1.6811 |
1.6023 |
|
1.6071 |
0.0527 |
-1.6811 |
| F7 |
0.1351 |
-1.6811 |
-1.6023 |
|
-1.5933 |
0.2171 |
-1.6811 |
| F8 |
-0.1351 |
1.6811 |
-1.6023 |
|
-1.6071 |
-0.0527 |
1.6811 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5548 |
2.0572 |
1.3471 |
1.3319 |
2.6171 |
3.3415 |
2.4679 |
| C2 |
1.5548 |
|
1.3471 |
2.0572 |
2.6171 |
1.3319 |
2.4679 |
3.3415 |
| C3 |
2.0572 |
1.3471 |
|
1.5548 |
3.3415 |
2.4679 |
1.3319 |
2.6171 |
| C4 |
1.3471 |
2.0572 |
1.5548 |
| 2.4679 |
3.3415 |
2.6171 |
1.3319 |
| F5 |
1.3319 |
2.6171 |
3.3415 |
2.4679 |
| 3.3731 |
4.6527 |
3.2046 |
| F6 |
2.6171 |
1.3319 |
2.4679 |
3.3415 |
3.3731 |
| 3.2046 |
4.6527 |
| F7 |
3.3415 |
2.4679 |
1.3319 |
2.6171 |
4.6527 |
3.2046 |
| 3.3731 |
| F8 |
2.4679 |
3.3415 |
2.6171 |
1.3319 |
3.2046 |
4.6527 |
3.3731 |
|
Maximum atom distance is 4.6527Å
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 |
129.920 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
134.215 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
129.920 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
134.215 |
|
C3 |
C2 |
F6 |
134.215 |
|
C3 |
C4 |
F8 |
129.920 |
|
C4 |
C1 |
F5 |
134.215 |
|
C4 |
C3 |
F7 |
129.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.