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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
LSDA/3-21G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0002 |
0.8021 |
0.6647 |
|
0.6638 |
-0.0354 |
0.8021 |
C2 |
0.0002 |
-0.8021 |
0.6647 |
|
0.6638 |
-0.0350 |
-0.8021 |
C3 |
0.0002 |
-0.8021 |
-0.6647 |
|
-0.6638 |
0.0354 |
-0.8021 |
C4 |
-0.0002 |
0.8021 |
-0.6647 |
|
-0.6638 |
0.0350 |
0.8021 |
F5 |
0.0002 |
1.6650 |
1.6713 |
|
1.6690 |
-0.0883 |
1.6650 |
F6 |
-0.0002 |
-1.6650 |
1.6713 |
|
1.6690 |
-0.0887 |
-1.6650 |
F7 |
-0.0002 |
-1.6650 |
-1.6713 |
|
-1.6690 |
0.0883 |
-1.6650 |
F8 |
0.0002 |
1.6650 |
-1.6713 |
|
-1.6690 |
0.0887 |
1.6650 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 |
| 1.6042 |
2.0835 |
1.3295 |
1.3258 |
2.6645 |
3.3976 |
2.4903 |
C2 |
1.6042 |
|
1.3295 |
2.0835 |
2.6645 |
1.3258 |
2.4903 |
3.3976 |
C3 |
2.0835 |
1.3295 |
| 1.6042 |
3.3976 |
2.4903 |
1.3258 |
2.6645 |
C4 |
1.3295 |
2.0835 |
1.6042 |
| 2.4903 |
3.3976 |
2.6645 |
1.3258 |
F5 |
1.3258 |
2.6645 |
3.3976 |
2.4903 |
| 3.3300 |
4.7183 |
3.3426 |
F6 |
2.6645 |
1.3258 |
2.4903 |
3.3976 |
3.3300 |
| 3.3426 |
4.7183 |
F7 |
3.3976 |
2.4903 |
1.3258 |
2.6645 |
4.7183 |
3.3426 |
| 3.3300 |
F8 |
2.4903 |
3.3976 |
2.6645 |
1.3258 |
3.3426 |
4.7183 |
3.3300 |
|
Maximum atom distance is 4.7183Å
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 |
130.606 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
139.394 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
130.606 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
139.394 |
C3 |
C2 |
F6 |
139.394 |
|
C3 |
C4 |
F8 |
130.606 |
C4 |
C1 |
F5 |
139.394 |
|
C4 |
C3 |
F7 |
130.606 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.