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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
mPW1PW91/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1680 |
1.5723 |
-0.3720 |
|
-0.3753 |
0.1603 |
1.5723 |
C2 |
0.1626 |
0.7083 |
0.5876 |
|
0.5908 |
-0.1505 |
0.7083 |
C3 |
-0.1626 |
-0.7083 |
0.5876 |
|
0.5842 |
0.1746 |
-0.7083 |
C4 |
0.1680 |
-1.5723 |
-0.3720 |
|
-0.3685 |
-0.1756 |
-1.5723 |
F5 |
0.1626 |
2.8393 |
-0.3524 |
|
-0.3490 |
-0.1697 |
2.8393 |
F6 |
-0.8189 |
1.2383 |
-1.4598 |
|
-1.4762 |
0.7889 |
1.2383 |
F7 |
0.8187 |
1.1587 |
1.6684 |
|
1.6848 |
-0.7844 |
1.1587 |
F8 |
-0.8187 |
-1.1587 |
1.6684 |
|
1.6512 |
0.8527 |
-1.1587 |
F9 |
0.8189 |
-1.2383 |
-1.4598 |
|
-1.4427 |
-0.8487 |
-1.2383 |
F10 |
-0.1626 |
-2.8393 |
-0.3524 |
|
-0.3556 |
0.1553 |
-2.8393 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
C1 |
|
1.3329 |
2.4742 |
3.1625 |
1.3096 |
1.3109 |
2.3038 |
3.4705 |
3.1713 |
4.4116 |
C2 |
1.3329 |
|
1.4534 |
2.4742 |
2.3291 |
2.3315 |
1.3422 |
2.3699 |
2.9003 |
3.6844 |
C3 |
2.4742 |
1.4534 |
|
1.3329 |
3.6844 |
2.9003 |
2.3699 |
1.3422 |
2.3315 |
2.3291 |
C4 |
3.1625 |
2.4742 |
1.3329 |
| 4.4116 |
3.1713 |
3.4705 |
2.3038 |
1.3109 |
1.3096 |
F5 |
1.3096 |
2.3291 |
3.6844 |
4.4116 |
| 2.1801 |
2.7089 |
4.5859 |
4.2760 |
5.6879 |
F6 |
1.3109 |
2.3315 |
2.9003 |
3.1713 |
2.1801 |
| 3.5318 |
3.9409 |
2.9693 |
4.2760 |
F7 |
2.3038 |
1.3422 |
2.3699 |
3.4705 |
2.7089 |
3.5318 |
| 2.8375 |
3.9409 |
4.5859 |
F8 |
3.4705 |
2.3699 |
1.3422 |
2.3038 |
4.5859 |
3.9409 |
2.8375 |
| 3.5318 |
2.7089 |
F9 |
3.1713 |
2.9003 |
2.3315 |
1.3109 |
4.2760 |
2.9693 |
3.9409 |
3.5318 |
| 2.1801 |
F10 |
4.4116 |
3.6844 |
2.3291 |
1.3096 |
5.6879 |
4.2760 |
4.5859 |
2.7089 |
2.1801 |
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Maximum atom distance is 5.6879Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.193 |
|
C1 |
C2 |
F7 |
118.907 |
C2 |
C1 |
F5 |
123.628 |
|
C2 |
C1 |
F6 |
123.738 |
C2 |
C3 |
C4 |
125.193 |
|
C2 |
C3 |
F8 |
115.878 |
C3 |
C2 |
F7 |
115.878 |
|
C3 |
C4 |
F9 |
123.738 |
C3 |
C4 |
F10 |
123.628 |
|
C4 |
C3 |
F8 |
118.907 |
F5 |
C1 |
F6 |
112.594 |
|
F9 |
C4 |
F10 |
112.594 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.