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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
B97D3/6-31+G**
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1538 |
0.7572 |
0.6747 |
|
0.6748 |
0.1537 |
0.7572 |
C2 |
-0.1538 |
-0.7572 |
0.6747 |
|
0.6747 |
-0.1540 |
-0.7572 |
C3 |
-0.1538 |
-0.7572 |
-0.6747 |
|
-0.6748 |
-0.1537 |
-0.7572 |
C4 |
0.1538 |
0.7572 |
-0.6747 |
|
-0.6747 |
0.1540 |
0.7572 |
F5 |
-0.1538 |
1.6866 |
1.5815 |
|
1.5814 |
-0.1541 |
1.6866 |
F6 |
0.1538 |
-1.6866 |
1.5815 |
|
1.5815 |
0.1536 |
-1.6866 |
F7 |
0.1538 |
-1.6866 |
-1.5815 |
|
-1.5814 |
0.1541 |
-1.6866 |
F8 |
-0.1538 |
1.6866 |
-1.5815 |
|
-1.5815 |
-0.1536 |
1.6866 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5453 |
2.0516 |
1.3495 |
1.3344 |
2.6065 |
3.3260 |
2.4594 |
C2 |
1.5453 |
|
1.3495 |
2.0516 |
2.6065 |
1.3344 |
2.4594 |
3.3260 |
C3 |
2.0516 |
1.3495 |
|
1.5453 |
3.3260 |
2.4594 |
1.3344 |
2.6065 |
C4 |
1.3495 |
2.0516 |
1.5453 |
| 2.4594 |
3.3260 |
2.6065 |
1.3344 |
F5 |
1.3344 |
2.6065 |
3.3260 |
2.4594 |
| 3.3871 |
4.6343 |
3.1629 |
F6 |
2.6065 |
1.3344 |
2.4594 |
3.3260 |
3.3871 |
| 3.1629 |
4.6343 |
F7 |
3.3260 |
2.4594 |
1.3344 |
2.6065 |
4.6343 |
3.1629 |
| 3.3871 |
F8 |
2.4594 |
3.3260 |
2.6065 |
1.3344 |
3.1629 |
4.6343 |
3.3871 |
|
Maximum atom distance is 4.6343Å
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 |
129.610 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
133.207 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
129.610 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
133.207 |
C3 |
C2 |
F6 |
133.207 |
|
C3 |
C4 |
F8 |
129.610 |
C4 |
C1 |
F5 |
133.207 |
|
C4 |
C3 |
F7 |
129.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.