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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
PBEPBE/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0869 |
1.5788 |
-0.3750 |
|
-0.3522 |
-0.1553 |
1.5788 |
| C2 |
0.2646 |
0.6723 |
0.5999 |
|
0.6388 |
-0.1480 |
0.6723 |
| C3 |
-0.2646 |
-0.6723 |
0.5999 |
|
0.5400 |
0.3719 |
-0.6723 |
| C4 |
-0.0869 |
-1.5788 |
-0.3750 |
|
-0.3846 |
0.0154 |
-1.5788 |
| F5 |
0.6403 |
2.7783 |
-0.3760 |
|
-0.2499 |
-0.6992 |
2.7783 |
| F6 |
-0.6403 |
1.3649 |
-1.4608 |
|
-1.5546 |
0.3565 |
1.3649 |
| F7 |
0.9948 |
1.0393 |
1.6868 |
|
1.8428 |
-0.6625 |
1.0393 |
| F8 |
-0.9948 |
-1.0393 |
1.6868 |
|
1.4716 |
1.2920 |
-1.0393 |
| F9 |
0.6403 |
-1.3649 |
-1.4608 |
|
-1.3157 |
-0.9017 |
-1.3649 |
| F10 |
-0.6403 |
-2.7783 |
-0.3760 |
|
-0.4888 |
0.5589 |
-2.7783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
| C1 |
|
1.3430 |
2.4782 |
3.1623 |
1.3210 |
1.3242 |
2.3165 |
3.5036 |
3.1860 |
4.4173 |
| C2 |
1.3430 |
|
1.4451 |
2.4782 |
2.3513 |
2.3548 |
1.3598 |
2.3868 |
2.9220 |
3.6984 |
| C3 |
2.4782 |
1.4451 |
|
1.3430 |
3.6984 |
2.9220 |
2.3868 |
1.3598 |
2.3548 |
2.3513 |
| C4 |
3.1623 |
2.4782 |
1.3430 |
| 4.4173 |
3.1860 |
3.5036 |
2.3165 |
1.3242 |
1.3210 |
| F5 |
1.3210 |
2.3513 |
3.6984 |
4.4173 |
| 2.1942 |
2.7212 |
4.6370 |
4.2829 |
5.7022 |
| F6 |
1.3242 |
2.3548 |
2.9220 |
3.1860 |
2.1942 |
| 3.5619 |
3.9766 |
3.0154 |
4.2829 |
| F7 |
2.3165 |
1.3598 |
2.3868 |
3.5036 |
2.7212 |
3.5619 |
| 2.8772 |
3.9766 |
4.6370 |
| F8 |
3.5036 |
2.3868 |
1.3598 |
2.3165 |
4.6370 |
3.9766 |
2.8772 |
| 3.5619 |
2.7212 |
| F9 |
3.1860 |
2.9220 |
2.3548 |
1.3242 |
4.2829 |
3.0154 |
3.9766 |
3.5619 |
| 2.1942 |
| F10 |
4.4173 |
3.6984 |
2.3513 |
1.3210 |
5.7022 |
4.2829 |
4.6370 |
2.7212 |
2.1942 |
|
Maximum atom distance is 5.7022Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.419 |
|
C1 |
C2 |
F7 |
117.980 |
|
C2 |
C1 |
F5 |
123.911 |
|
C2 |
C1 |
F6 |
123.981 |
|
C2 |
C3 |
C4 |
125.419 |
|
C2 |
C3 |
F8 |
116.599 |
|
C3 |
C2 |
F7 |
116.599 |
|
C3 |
C4 |
F9 |
123.981 |
|
C3 |
C4 |
F10 |
123.911 |
|
C4 |
C3 |
F8 |
117.980 |
|
F5 |
C1 |
F6 |
112.094 |
|
F9 |
C4 |
F10 |
112.094 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.