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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
B3LYP/CEP-121G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1844 |
1.5841 |
-0.3739 |
|
-0.3762 |
0.1797 |
1.5841 |
C2 |
0.1493 |
0.7157 |
0.5960 |
|
0.5978 |
-0.1418 |
0.7157 |
C3 |
-0.1493 |
-0.7157 |
0.5960 |
|
0.5941 |
0.1568 |
-0.7157 |
C4 |
0.1844 |
-1.5841 |
-0.3739 |
|
-0.3716 |
-0.1892 |
-1.5841 |
F5 |
0.1493 |
2.8676 |
-0.3708 |
|
-0.3688 |
-0.1540 |
2.8676 |
F6 |
-0.8680 |
1.2520 |
-1.4657 |
|
-1.4766 |
0.8494 |
1.2520 |
F7 |
0.8116 |
1.1938 |
1.6885 |
|
1.6986 |
-0.7902 |
1.1938 |
F8 |
-0.8116 |
-1.1938 |
1.6885 |
|
1.6781 |
0.8329 |
-1.1938 |
F9 |
0.8680 |
-1.2520 |
-1.4657 |
|
-1.4547 |
-0.8864 |
-1.2520 |
F10 |
-0.1493 |
-2.8676 |
-0.3708 |
|
-0.3726 |
0.1446 |
-2.8676 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
C1 |
|
1.3440 |
2.4962 |
3.1896 |
1.3262 |
1.3302 |
2.3233 |
3.5161 |
3.2161 |
4.4518 |
C2 |
1.3440 |
|
1.4622 |
2.4962 |
2.3591 |
2.3608 |
1.3640 |
2.4006 |
2.9393 |
3.7235 |
C3 |
2.4962 |
1.4622 |
|
1.3440 |
3.7235 |
2.9393 |
2.4006 |
1.3640 |
2.3608 |
2.3591 |
C4 |
3.1896 |
2.4962 |
1.3440 |
| 4.4518 |
3.2161 |
3.5161 |
2.3233 |
1.3302 |
1.3262 |
F5 |
1.3262 |
2.3591 |
3.7235 |
4.4518 |
| 2.2009 |
2.7351 |
4.6539 |
4.3229 |
5.7430 |
F6 |
1.3302 |
2.3608 |
2.9393 |
3.2161 |
2.2009 |
| 3.5740 |
3.9918 |
3.0470 |
4.3229 |
F7 |
2.3233 |
1.3640 |
2.4006 |
3.5161 |
2.7351 |
3.5740 |
| 2.8871 |
3.9918 |
4.6539 |
F8 |
3.5161 |
2.4006 |
1.3640 |
2.3233 |
4.6539 |
3.9918 |
2.8871 |
| 3.5740 |
2.7351 |
F9 |
3.2161 |
2.9393 |
2.3608 |
1.3302 |
4.3229 |
3.0470 |
3.9918 |
3.5740 |
| 2.2009 |
F10 |
4.4518 |
3.7235 |
2.3591 |
1.3262 |
5.7430 |
4.3229 |
4.6539 |
2.7351 |
2.2009 |
|
Maximum atom distance is 5.7430Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.576 |
|
C1 |
C2 |
F7 |
118.173 |
C2 |
C1 |
F5 |
124.133 |
|
C2 |
C1 |
F6 |
123.964 |
C2 |
C3 |
C4 |
125.576 |
|
C2 |
C3 |
F8 |
116.247 |
C3 |
C2 |
F7 |
116.247 |
|
C3 |
C4 |
F9 |
123.964 |
C3 |
C4 |
F10 |
124.133 |
|
C4 |
C3 |
F8 |
118.173 |
F5 |
C1 |
F6 |
111.891 |
|
F9 |
C4 |
F10 |
111.891 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.