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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 C4F6 (perfluorobutadiene)
1A C2
1910171554
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 INChIKey=LGPPATCNSOSOQH-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0854 |
1.5715 |
-0.3770 |
|
-0.3605 |
-0.1395 |
1.5715 |
| C2 |
0.2645 |
0.6727 |
0.6068 |
|
0.6389 |
-0.1732 |
0.6727 |
| C3 |
-0.2645 |
-0.6727 |
0.6068 |
|
0.5618 |
0.3501 |
-0.6727 |
| C4 |
-0.0854 |
-1.5715 |
-0.3770 |
|
-0.3854 |
0.0296 |
-1.5715 |
| F5 |
0.6336 |
2.7748 |
-0.3862 |
|
-0.2897 |
-0.6831 |
2.7748 |
| F6 |
-0.6336 |
1.3399 |
-1.4675 |
|
-1.5442 |
0.4129 |
1.3399 |
| F7 |
0.9813 |
1.0518 |
1.7005 |
|
1.8253 |
-0.7229 |
1.0518 |
| F8 |
-0.9813 |
-1.0518 |
1.7005 |
|
1.5392 |
1.2187 |
-1.0518 |
| F9 |
0.6336 |
-1.3399 |
-1.4675 |
|
-1.3595 |
-0.8407 |
-1.3399 |
| F10 |
-0.6336 |
-2.7748 |
-0.3862 |
|
-0.4744 |
0.5705 |
-2.7748 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
| C1 |
|
1.3445 |
2.4752 |
3.1477 |
1.3223 |
1.3266 |
2.3213 |
3.5122 |
3.1569 |
4.4055 |
| C2 |
1.3445 |
|
1.4457 |
2.4752 |
2.3540 |
2.3568 |
1.3614 |
2.3920 |
2.9137 |
3.6984 |
| C3 |
2.4752 |
1.4457 |
|
1.3445 |
3.6984 |
2.9137 |
2.3920 |
1.3614 |
2.3568 |
2.3540 |
| C4 |
3.1477 |
2.4752 |
1.3445 |
| 4.4055 |
3.1569 |
3.5122 |
2.3213 |
1.3266 |
1.3223 |
| F5 |
1.3223 |
2.3540 |
3.6984 |
4.4055 |
| 2.1986 |
2.7284 |
4.6481 |
4.2545 |
5.6925 |
| F6 |
1.3266 |
2.3568 |
2.9137 |
3.1569 |
2.1986 |
| 3.5675 |
3.9846 |
2.9643 |
4.2545 |
| F7 |
2.3213 |
1.3614 |
2.3920 |
3.5122 |
2.7284 |
3.5675 |
| 2.8769 |
3.9846 |
4.6481 |
| F8 |
3.5122 |
2.3920 |
1.3614 |
2.3213 |
4.6481 |
3.9846 |
2.8769 |
| 3.5675 |
2.7284 |
| F9 |
3.1569 |
2.9137 |
2.3568 |
1.3266 |
4.2545 |
2.9643 |
3.9846 |
3.5675 |
| 2.1986 |
| F10 |
4.4055 |
3.6984 |
2.3540 |
1.3223 |
5.6925 |
4.2545 |
4.6481 |
2.7284 |
2.1986 |
|
Maximum atom distance is 5.6925Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.987 |
|
C1 |
C2 |
F7 |
118.149 |
|
C2 |
C1 |
F5 |
123.932 |
|
C2 |
C1 |
F6 |
123.845 |
|
C2 |
C3 |
C4 |
124.987 |
|
C2 |
C3 |
F8 |
116.858 |
|
C3 |
C2 |
F7 |
116.858 |
|
C3 |
C4 |
F9 |
123.845 |
|
C3 |
C4 |
F10 |
123.932 |
|
C4 |
C3 |
F8 |
118.149 |
|
F5 |
C1 |
F6 |
112.200 |
|
F9 |
C4 |
F10 |
112.200 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.