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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
CCD/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1032 |
1.5813 |
-0.3606 |
|
-0.3339 |
-0.1709 |
1.5813 |
| C2 |
0.2965 |
0.6657 |
0.5789 |
|
0.6253 |
-0.1791 |
0.6657 |
| C3 |
-0.2965 |
-0.6657 |
0.5789 |
|
0.5107 |
0.4027 |
-0.6657 |
| C4 |
-0.1032 |
-1.5813 |
-0.3606 |
|
-0.3738 |
0.0316 |
-1.5813 |
| F5 |
0.6639 |
2.7621 |
-0.3638 |
|
-0.2288 |
-0.7216 |
2.7621 |
| F6 |
-0.6639 |
1.3968 |
-1.4088 |
|
-1.5105 |
0.3793 |
1.3968 |
| F7 |
1.0807 |
0.9659 |
1.6271 |
|
1.8052 |
-0.7461 |
0.9659 |
| F8 |
-1.0807 |
-0.9659 |
1.6271 |
|
1.3877 |
1.3747 |
-0.9659 |
| F9 |
0.6639 |
-1.3968 |
-1.4088 |
|
-1.2540 |
-0.9235 |
-1.3968 |
| F10 |
-0.6639 |
-2.7621 |
-0.3638 |
|
-0.4852 |
0.5811 |
-2.7621 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
| C1 |
|
1.3260 |
2.4681 |
3.1694 |
1.3072 |
1.3119 |
2.2990 |
3.4411 |
3.2066 |
4.4107 |
| C2 |
1.3260 |
|
1.4575 |
2.4681 |
2.3278 |
2.3254 |
1.3431 |
2.3786 |
2.8878 |
3.6826 |
| C3 |
2.4681 |
1.4575 |
|
1.3260 |
3.6826 |
2.8878 |
2.3786 |
1.3431 |
2.3254 |
2.3278 |
| C4 |
3.1694 |
2.4681 |
1.3260 |
| 4.4107 |
3.2066 |
3.4411 |
2.2990 |
1.3119 |
1.3072 |
| F5 |
1.3072 |
2.3278 |
3.6826 |
4.4107 |
| 2.1723 |
2.7137 |
4.5723 |
4.2882 |
5.6816 |
| F6 |
1.3119 |
2.3254 |
2.8878 |
3.2066 |
2.1723 |
| 3.5279 |
3.8694 |
3.0930 |
4.2882 |
| F7 |
2.2990 |
1.3431 |
2.3786 |
3.4411 |
2.7137 |
3.5279 |
| 2.8989 |
3.8694 |
4.5723 |
| F8 |
3.4411 |
2.3786 |
1.3431 |
2.2990 |
4.5723 |
3.8694 |
2.8989 |
| 3.5279 |
2.7137 |
| F9 |
3.2066 |
2.8878 |
2.3254 |
1.3119 |
4.2882 |
3.0930 |
3.8694 |
3.5279 |
| 2.1723 |
| F10 |
4.4107 |
3.6826 |
2.3278 |
1.3072 |
5.6816 |
4.2882 |
4.5723 |
2.7137 |
2.1723 |
|
Maximum atom distance is 5.6816Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.852 |
|
C1 |
C2 |
F7 |
118.930 |
|
C2 |
C1 |
F5 |
124.262 |
|
C2 |
C1 |
F6 |
123.652 |
|
C2 |
C3 |
C4 |
124.852 |
|
C2 |
C3 |
F8 |
116.214 |
|
C3 |
C2 |
F7 |
116.214 |
|
C3 |
C4 |
F9 |
123.652 |
|
C3 |
C4 |
F10 |
124.262 |
|
C4 |
C3 |
F8 |
118.930 |
|
F5 |
C1 |
F6 |
112.080 |
|
F9 |
C4 |
F10 |
112.080 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.