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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
CCSD(T)/TZVP
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1519 |
0.7532 |
0.6746 |
|
0.6815 |
0.1171 |
0.7532 |
C2 |
-0.1519 |
-0.7532 |
0.6746 |
|
0.6659 |
-0.1863 |
-0.7532 |
C3 |
-0.1519 |
-0.7532 |
-0.6746 |
|
-0.6815 |
-0.1171 |
-0.7532 |
C4 |
0.1519 |
0.7532 |
-0.6746 |
|
-0.6659 |
0.1863 |
0.7532 |
F5 |
-0.1519 |
1.6753 |
1.5715 |
|
1.5616 |
-0.2323 |
1.6753 |
F6 |
0.1519 |
-1.6753 |
1.5715 |
|
1.5772 |
0.0711 |
-1.6753 |
F7 |
0.1519 |
-1.6753 |
-1.5715 |
|
-1.5616 |
0.2323 |
-1.6753 |
F8 |
-0.1519 |
1.6753 |
-1.5715 |
|
-1.5772 |
-0.0711 |
1.6753 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5367 |
2.0449 |
1.3491 |
1.3218 |
2.5888 |
3.3079 |
2.4469 |
C2 |
1.5367 |
|
1.3491 |
2.0449 |
2.5888 |
1.3218 |
2.4469 |
3.3079 |
C3 |
2.0449 |
1.3491 |
|
1.5367 |
3.3079 |
2.4469 |
1.3218 |
2.5888 |
C4 |
1.3491 |
2.0449 |
1.5367 |
| 2.4469 |
3.3079 |
2.5888 |
1.3218 |
F5 |
1.3218 |
2.5888 |
3.3079 |
2.4469 |
| 3.3644 |
4.6040 |
3.1430 |
F6 |
2.5888 |
1.3218 |
2.4469 |
3.3079 |
3.3644 |
| 3.1430 |
4.6040 |
F7 |
3.3079 |
2.4469 |
1.3218 |
2.5888 |
4.6040 |
3.1430 |
| 3.3644 |
F8 |
2.4469 |
3.3079 |
2.5888 |
1.3218 |
3.1430 |
4.6040 |
3.3644 |
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Maximum atom distance is 4.6040Å
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 |
129.674 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
132.731 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
129.674 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
132.731 |
C3 |
C2 |
F6 |
132.731 |
|
C3 |
C4 |
F8 |
129.674 |
C4 |
C1 |
F5 |
132.731 |
|
C4 |
C3 |
F7 |
129.674 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.