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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
wB97X-D/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1284 |
0.7590 |
0.6628 |
|
0.6685 |
0.0943 |
0.7590 |
| C2 |
-0.1284 |
-0.7590 |
0.6628 |
|
0.6553 |
-0.1622 |
-0.7590 |
| C3 |
-0.1284 |
-0.7590 |
-0.6628 |
|
-0.6685 |
-0.0943 |
-0.7590 |
| C4 |
0.1284 |
0.7590 |
-0.6628 |
|
-0.6553 |
0.1622 |
0.7590 |
| F5 |
-0.1284 |
1.6661 |
1.5807 |
|
1.5721 |
-0.2092 |
1.6661 |
| F6 |
0.1284 |
-1.6661 |
1.5807 |
|
1.5852 |
0.0472 |
-1.6661 |
| F7 |
0.1284 |
-1.6661 |
-1.5807 |
|
-1.5721 |
0.2092 |
-1.6661 |
| F8 |
-0.1284 |
1.6661 |
-1.5807 |
|
-1.5852 |
-0.0472 |
1.6661 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5396 |
2.0317 |
1.3256 |
1.3157 |
2.5930 |
3.3037 |
2.4335 |
| C2 |
1.5396 |
|
1.3256 |
2.0317 |
2.5930 |
1.3157 |
2.4335 |
3.3037 |
| C3 |
2.0317 |
1.3256 |
|
1.5396 |
3.3037 |
2.4335 |
1.3157 |
2.5930 |
| C4 |
1.3256 |
2.0317 |
1.5396 |
| 2.4335 |
3.3037 |
2.5930 |
1.3157 |
| F5 |
1.3157 |
2.5930 |
3.3037 |
2.4335 |
| 3.3420 |
4.6004 |
3.1614 |
| F6 |
2.5930 |
1.3157 |
2.4335 |
3.3037 |
3.3420 |
| 3.1614 |
4.6004 |
| F7 |
3.3037 |
2.4335 |
1.3157 |
2.5930 |
4.6004 |
3.1614 |
| 3.3420 |
| F8 |
2.4335 |
3.3037 |
2.5930 |
1.3157 |
3.1614 |
4.6004 |
3.3420 |
|
Maximum atom distance is 4.6004Å
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 |
130.327 |
|
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
134.238 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
130.327 |
|
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
134.238 |
|
C3 |
C2 |
F6 |
134.238 |
|
C3 |
C4 |
F8 |
130.327 |
|
C4 |
C1 |
F5 |
134.238 |
|
C4 |
C3 |
F7 |
130.327 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.