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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
TPSSh/3-21G*
Point group is D4h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.0281 |
0.0000 |
|
1.0281 |
0.0000 |
0.0000 |
C2 |
1.0281 |
0.0000 |
0.0000 |
|
0.0000 |
1.0281 |
0.0000 |
C3 |
0.0000 |
-1.0281 |
0.0000 |
|
-1.0281 |
0.0000 |
0.0000 |
C4 |
-1.0281 |
0.0000 |
0.0000 |
|
0.0000 |
-1.0281 |
0.0000 |
F5 |
0.0000 |
2.3717 |
0.0000 |
|
2.3717 |
0.0000 |
0.0000 |
F6 |
2.3717 |
0.0000 |
0.0000 |
|
0.0000 |
2.3717 |
0.0000 |
F7 |
0.0000 |
-2.3717 |
0.0000 |
|
-2.3717 |
0.0000 |
0.0000 |
F8 |
-2.3717 |
0.0000 |
0.0000 |
|
0.0000 |
-2.3717 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.4539 |
2.0562 |
1.4539 |
1.3436 |
2.5850 |
3.3998 |
2.5850 |
C2 |
1.4539 |
|
1.4539 |
2.0562 |
2.5850 |
1.3436 |
2.5850 |
3.3998 |
C3 |
2.0562 |
1.4539 |
|
1.4539 |
3.3998 |
2.5850 |
1.3436 |
2.5850 |
C4 |
1.4539 |
2.0562 |
1.4539 |
| 2.5850 |
3.3998 |
2.5850 |
1.3436 |
F5 |
1.3436 |
2.5850 |
3.3998 |
2.5850 |
| 3.3541 |
4.7434 |
3.3541 |
F6 |
2.5850 |
1.3436 |
2.5850 |
3.3998 |
3.3541 |
| 3.3541 |
4.7434 |
F7 |
3.3998 |
2.5850 |
1.3436 |
2.5850 |
4.7434 |
3.3541 |
| 3.3541 |
F8 |
2.5850 |
3.3998 |
2.5850 |
1.3436 |
3.3541 |
4.7434 |
3.3541 |
|
Maximum atom distance is 4.7434Å
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.