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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
MP2/CEP-121G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1008 |
1.5890 |
-0.3668 |
|
-0.3646 |
-0.1084 |
1.5890 |
C2 |
0.2934 |
0.6674 |
0.5986 |
|
0.6046 |
-0.2808 |
0.6674 |
C3 |
-0.2934 |
-0.6674 |
0.5986 |
|
0.5924 |
0.3059 |
-0.6674 |
C4 |
-0.1008 |
-1.5890 |
-0.3668 |
|
-0.3688 |
0.0931 |
-1.5890 |
F5 |
0.6747 |
2.7843 |
-0.3856 |
|
-0.3713 |
-0.6826 |
2.7843 |
F6 |
-0.6747 |
1.3897 |
-1.4295 |
|
-1.4433 |
0.6446 |
1.3897 |
F7 |
1.0840 |
0.9936 |
1.6605 |
|
1.6828 |
-1.0490 |
0.9936 |
F8 |
-1.0840 |
-0.9936 |
1.6605 |
|
1.6374 |
1.1185 |
-0.9936 |
F9 |
0.6747 |
-1.3897 |
-1.4295 |
|
-1.4150 |
-0.7045 |
-1.3897 |
F10 |
-0.6747 |
-2.7843 |
-0.3856 |
|
-0.3996 |
0.6665 |
-2.7843 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
C1 |
|
1.3485 |
2.4857 |
3.1844 |
1.3261 |
1.3306 |
2.3304 |
3.4904 |
3.2143 |
4.4416 |
C2 |
1.3485 |
|
1.4581 |
2.4857 |
2.3654 |
2.3605 |
1.3634 |
2.4049 |
2.9138 |
3.7175 |
C3 |
2.4857 |
1.4581 |
|
1.3485 |
3.7175 |
2.9138 |
2.4049 |
1.3634 |
2.3605 |
2.3654 |
C4 |
3.1844 |
2.4857 |
1.3485 |
| 4.4416 |
3.2143 |
3.4904 |
2.3304 |
1.3306 |
1.3261 |
F5 |
1.3261 |
2.3654 |
3.7175 |
4.4416 |
| 2.2035 |
2.7496 |
4.6424 |
4.3026 |
5.7298 |
F6 |
1.3306 |
2.3605 |
2.9138 |
3.2143 |
2.2035 |
| 3.5774 |
3.9237 |
3.0897 |
4.3026 |
F7 |
2.3304 |
1.3634 |
2.4049 |
3.4904 |
2.7496 |
3.5774 |
| 2.9409 |
3.9237 |
4.6424 |
F8 |
3.4904 |
2.4049 |
1.3634 |
2.3304 |
4.6424 |
3.9237 |
2.9409 |
| 3.5774 |
2.7496 |
F9 |
3.2143 |
2.9138 |
2.3605 |
1.3306 |
4.3026 |
3.0897 |
3.9237 |
3.5774 |
| 2.2035 |
F10 |
4.4416 |
3.7175 |
2.3654 |
1.3261 |
5.7298 |
4.3026 |
4.6424 |
2.7496 |
2.2035 |
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Maximum atom distance is 5.7298Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.621 |
|
C1 |
C2 |
F7 |
118.482 |
C2 |
C1 |
F5 |
124.357 |
|
C2 |
C1 |
F6 |
123.549 |
C2 |
C3 |
C4 |
124.621 |
|
C2 |
C3 |
F8 |
116.896 |
C3 |
C2 |
F7 |
116.896 |
|
C3 |
C4 |
F9 |
123.549 |
C3 |
C4 |
F10 |
124.357 |
|
C4 |
C3 |
F8 |
118.482 |
F5 |
C1 |
F6 |
112.084 |
|
F9 |
C4 |
F10 |
112.084 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.