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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 C4F4 (tetrafluorcyclobutadiene)
1AG C2H
1910171554
InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7 INChIKey=CZCWNUQRLNESIL-UHFFFAOYSA-N
HSEh1PBE/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1103 |
0.7690 |
0.6640 |
|
0.6687 |
0.0768 |
0.7690 |
| C2 |
-0.1103 |
-0.7690 |
0.6640 |
|
0.6576 |
-0.1435 |
-0.7690 |
| C3 |
-0.1103 |
-0.7690 |
-0.6640 |
|
-0.6687 |
-0.0768 |
-0.7690 |
| C4 |
0.1103 |
0.7690 |
-0.6640 |
|
-0.6576 |
0.1435 |
0.7690 |
| F5 |
-0.1103 |
1.6589 |
1.6074 |
|
1.5999 |
-0.1908 |
1.6589 |
| F6 |
0.1103 |
-1.6589 |
1.6074 |
|
1.6109 |
0.0295 |
-1.6589 |
| F7 |
0.1103 |
-1.6589 |
-1.6074 |
|
-1.5999 |
0.1908 |
-1.6589 |
| F8 |
-0.1103 |
1.6589 |
-1.6074 |
|
-1.6109 |
-0.0295 |
1.6589 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5538 |
2.0439 |
1.3280 |
1.3155 |
2.6048 |
3.3248 |
2.4495 |
| C2 |
1.5538 |
|
1.3280 |
2.0439 |
2.6048 |
1.3155 |
2.4495 |
3.3248 |
| C3 |
2.0439 |
1.3280 |
|
1.5538 |
3.3248 |
2.4495 |
1.3155 |
2.6048 |
| C4 |
1.3280 |
2.0439 |
1.5538 |
| 2.4495 |
3.3248 |
2.6048 |
1.3155 |
| F5 |
1.3155 |
2.6048 |
3.3248 |
2.4495 |
| 3.3252 |
4.6252 |
3.2148 |
| F6 |
2.6048 |
1.3155 |
2.4495 |
3.3248 |
3.3252 |
| 3.2148 |
4.6252 |
| F7 |
3.3248 |
2.4495 |
1.3155 |
2.6048 |
4.6252 |
3.2148 |
| 3.3252 |
| F8 |
2.4495 |
3.3248 |
2.6048 |
1.3155 |
3.2148 |
4.6252 |
3.3252 |
|
Maximum atom distance is 4.6252Å
between atoms F5 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
90.000 |
|
C1 |
C2 |
F6 |
130.226 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
135.818 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
130.226 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
135.818 |
|
C3 |
C2 |
F6 |
135.818 |
|
C3 |
C4 |
F8 |
130.226 |
|
C4 |
C1 |
F5 |
135.818 |
|
C4 |
C3 |
F7 |
130.226 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.