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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
HSEh1PBE/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1799 |
1.5582 |
-0.3719 |
|
-0.3988 |
0.1077 |
1.5582 |
| C2 |
0.1472 |
0.7065 |
0.5935 |
|
0.6105 |
-0.0345 |
0.7065 |
| C3 |
-0.1472 |
-0.7065 |
0.5935 |
|
0.5558 |
0.2549 |
-0.7065 |
| C4 |
0.1799 |
-1.5582 |
-0.3719 |
|
-0.3320 |
-0.2458 |
-1.5582 |
| F5 |
0.1472 |
2.8211 |
-0.3697 |
|
-0.3360 |
-0.2133 |
2.8211 |
| F6 |
-0.8486 |
1.2263 |
-1.4452 |
|
-1.5777 |
0.5655 |
1.2263 |
| F7 |
0.7972 |
1.1800 |
1.6672 |
|
1.7862 |
-0.4737 |
1.1800 |
| F8 |
-0.7972 |
-1.1800 |
1.6672 |
|
1.4902 |
1.0929 |
-1.1800 |
| F9 |
0.8486 |
-1.2263 |
-1.4452 |
|
-1.2625 |
-1.1022 |
-1.2263 |
| F10 |
-0.1472 |
-2.8211 |
-0.3697 |
|
-0.3906 |
0.0760 |
-2.8211 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
| C1 |
|
1.3283 |
2.4622 |
3.1372 |
1.3046 |
1.3075 |
2.2925 |
3.4694 |
3.1565 |
4.3795 |
| C2 |
1.3283 |
|
1.4434 |
2.4622 |
2.3236 |
2.3277 |
1.3414 |
2.3672 |
2.8955 |
3.6687 |
| C3 |
2.4622 |
1.4434 |
|
1.3283 |
3.6687 |
2.8955 |
2.3672 |
1.3414 |
2.3277 |
2.3236 |
| C4 |
3.1372 |
2.4622 |
1.3283 |
| 4.3795 |
3.1565 |
3.4694 |
2.2925 |
1.3075 |
1.3046 |
| F5 |
1.3046 |
2.3236 |
3.6687 |
4.3795 |
| 2.1661 |
2.6953 |
4.5881 |
4.2462 |
5.6499 |
| F6 |
1.3075 |
2.3277 |
2.8955 |
3.1565 |
2.1661 |
| 3.5210 |
3.9345 |
2.9825 |
4.2462 |
| F7 |
2.2925 |
1.3414 |
2.3672 |
3.4694 |
2.6953 |
3.5210 |
| 2.8481 |
3.9345 |
4.5881 |
| F8 |
3.4694 |
2.3672 |
1.3414 |
2.2925 |
4.5881 |
3.9345 |
2.8481 |
| 3.5210 |
2.6953 |
| F9 |
3.1565 |
2.8955 |
2.3277 |
1.3075 |
4.2462 |
2.9825 |
3.9345 |
3.5210 |
| 2.1661 |
| F10 |
4.3795 |
3.6687 |
2.3236 |
1.3046 |
5.6499 |
4.2462 |
4.5881 |
2.6953 |
2.1661 |
|
Maximum atom distance is 5.6499Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.274 |
|
C1 |
C2 |
F7 |
118.340 |
|
C2 |
C1 |
F5 |
123.903 |
|
C2 |
C1 |
F6 |
124.042 |
|
C2 |
C3 |
C4 |
125.274 |
|
C2 |
C3 |
F8 |
116.384 |
|
C3 |
C2 |
F7 |
116.384 |
|
C3 |
C4 |
F9 |
124.042 |
|
C3 |
C4 |
F10 |
123.903 |
|
C4 |
C3 |
F8 |
118.340 |
|
F5 |
C1 |
F6 |
112.047 |
|
F9 |
C4 |
F10 |
112.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.