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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)
1A1G D4H
1910171554
InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7 INChIKey=CZCWNUQRLNESIL-UHFFFAOYSA-N
CCSD=FULL/aug-cc-pVDZ
Point group is D4h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.0210 |
0.0000 |
|
1.0210 |
0.0000 |
0.0000 |
C2 |
1.0210 |
0.0000 |
0.0000 |
|
0.0000 |
1.0210 |
0.0000 |
C3 |
0.0000 |
-1.0210 |
0.0000 |
|
-1.0210 |
0.0000 |
0.0000 |
C4 |
-1.0210 |
0.0000 |
0.0000 |
|
0.0000 |
-1.0210 |
0.0000 |
F5 |
0.0000 |
2.3443 |
0.0000 |
|
2.3443 |
0.0000 |
0.0000 |
F6 |
2.3443 |
0.0000 |
0.0000 |
|
0.0000 |
2.3443 |
0.0000 |
F7 |
0.0000 |
-2.3443 |
0.0000 |
|
-2.3443 |
0.0000 |
0.0000 |
F8 |
-2.3443 |
0.0000 |
0.0000 |
|
0.0000 |
-2.3443 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.4439 |
2.0420 |
1.4439 |
1.3233 |
2.5570 |
3.3653 |
2.5570 |
C2 |
1.4439 |
|
1.4439 |
2.0420 |
2.5570 |
1.3233 |
2.5570 |
3.3653 |
C3 |
2.0420 |
1.4439 |
|
1.4439 |
3.3653 |
2.5570 |
1.3233 |
2.5570 |
C4 |
1.4439 |
2.0420 |
1.4439 |
| 2.5570 |
3.3653 |
2.5570 |
1.3233 |
F5 |
1.3233 |
2.5570 |
3.3653 |
2.5570 |
| 3.3153 |
4.6886 |
3.3153 |
F6 |
2.5570 |
1.3233 |
2.5570 |
3.3653 |
3.3153 |
| 3.3153 |
4.6886 |
F7 |
3.3653 |
2.5570 |
1.3233 |
2.5570 |
4.6886 |
3.3153 |
| 3.3153 |
F8 |
2.5570 |
3.3653 |
2.5570 |
1.3233 |
3.3153 |
4.6886 |
3.3153 |
|
Maximum atom distance is 4.6886Å
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 |
135.000 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
135.000 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
135.000 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
135.000 |
C3 |
C2 |
F6 |
135.000 |
|
C3 |
C4 |
F8 |
135.000 |
C4 |
C1 |
F5 |
135.000 |
|
C4 |
C3 |
F7 |
135.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.