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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4F6 (perfluorobutadiene)
1A C2
1910171554
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 INChIKey=LGPPATCNSOSOQH-UHFFFAOYSA-N
HF/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1569 |
1.5607 |
-0.3702 |
|
-0.3922 |
0.0885 |
1.5607 |
| C2 |
0.1485 |
0.7138 |
0.5810 |
|
0.5981 |
-0.0429 |
0.7138 |
| C3 |
-0.1485 |
-0.7138 |
0.5810 |
|
0.5453 |
0.2494 |
-0.7138 |
| C4 |
0.1569 |
-1.5607 |
-0.3702 |
|
-0.3365 |
-0.2202 |
-1.5607 |
| F5 |
0.1485 |
2.8177 |
-0.3520 |
|
-0.3200 |
-0.2087 |
2.8177 |
| F6 |
-0.7879 |
1.2313 |
-1.4553 |
|
-1.5722 |
0.5167 |
1.2313 |
| F7 |
0.7678 |
1.1677 |
1.6668 |
|
1.7768 |
-0.4593 |
1.1677 |
| F8 |
-0.7678 |
-1.1677 |
1.6668 |
|
1.5038 |
1.0518 |
-1.1677 |
| F9 |
0.7879 |
-1.2313 |
-1.4553 |
|
-1.2921 |
-1.0341 |
-1.2313 |
| F10 |
-0.1485 |
-2.8177 |
-0.3520 |
|
-0.3728 |
0.0836 |
-2.8177 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
| C1 |
|
1.3097 |
2.4654 |
3.1371 |
1.2937 |
1.2977 |
2.2714 |
3.4593 |
3.1408 |
4.3784 |
| C2 |
1.3097 |
|
1.4581 |
2.4654 |
2.3015 |
2.3002 |
1.3299 |
2.3577 |
2.8876 |
3.6647 |
| C3 |
2.4654 |
1.4581 |
|
1.3097 |
3.6647 |
2.8876 |
2.3577 |
1.3299 |
2.3002 |
2.3015 |
| C4 |
3.1371 |
2.4654 |
1.3097 |
| 4.3784 |
3.1408 |
3.4593 |
2.2714 |
1.2977 |
1.2937 |
| F5 |
1.2937 |
2.3015 |
3.6647 |
4.3784 |
| 2.1473 |
2.6799 |
4.5606 |
4.2451 |
5.6433 |
| F6 |
1.2977 |
2.3002 |
2.8876 |
3.1408 |
2.1473 |
| 3.4888 |
3.9374 |
2.9236 |
4.2451 |
| F7 |
2.2714 |
1.3299 |
2.3577 |
3.4593 |
2.6799 |
3.4888 |
| 2.7950 |
3.9374 |
4.5606 |
| F8 |
3.4593 |
2.3577 |
1.3299 |
2.2714 |
4.5606 |
3.9374 |
2.7950 |
| 3.4888 |
2.6799 |
| F9 |
3.1408 |
2.8876 |
2.3002 |
1.2977 |
4.2451 |
2.9236 |
3.9374 |
3.4888 |
| 2.1473 |
| F10 |
4.3784 |
3.6647 |
2.3015 |
1.2937 |
5.6433 |
4.2451 |
4.5606 |
2.6799 |
2.1473 |
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Maximum atom distance is 5.6433Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.844 |
|
C1 |
C2 |
F7 |
118.743 |
|
C2 |
C1 |
F5 |
124.266 |
|
C2 |
C1 |
F6 |
123.815 |
|
C2 |
C3 |
C4 |
125.844 |
|
C2 |
C3 |
F8 |
115.404 |
|
C3 |
C2 |
F7 |
115.404 |
|
C3 |
C4 |
F9 |
123.815 |
|
C3 |
C4 |
F10 |
124.266 |
|
C4 |
C3 |
F8 |
118.743 |
|
F5 |
C1 |
F6 |
111.912 |
|
F9 |
C4 |
F10 |
111.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.