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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for F2CCCF2 (tetrafluoroallene)
1A1 D2D
1910171554
InChI=1S/C3F4/c4-2(5)1-3(6)7 INChIKey=PWWKERINVYVSIE-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3020 |
|
1.3020 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.3020 |
|
-1.3020 |
0.0000 |
0.0000 |
| F4 |
0.0000 |
1.0843 |
2.0737 |
|
2.0737 |
1.0843 |
0.0000 |
| F5 |
0.0000 |
-1.0843 |
2.0737 |
|
2.0737 |
-1.0843 |
0.0000 |
| F6 |
1.0843 |
0.0000 |
-2.0737 |
|
-2.0737 |
0.0000 |
1.0843 |
| F7 |
-1.0843 |
0.0000 |
-2.0737 |
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-2.0737 |
0.0000 |
-1.0843 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
| C1 |
|
1.3020 |
1.3020 |
2.3400 |
2.3400 |
2.3400 |
2.3400 |
| C2 |
1.3020 |
| 2.6040 |
1.3309 |
1.3309 |
3.5455 |
3.5455 |
| C3 |
1.3020 |
2.6040 |
| 3.5455 |
3.5455 |
1.3309 |
1.3309 |
| F4 |
2.3400 |
1.3309 |
3.5455 |
| 2.1687 |
4.4217 |
4.4217 |
| F5 |
2.3400 |
1.3309 |
3.5455 |
2.1687 |
| 4.4217 |
4.4217 |
| F6 |
2.3400 |
3.5455 |
1.3309 |
4.4217 |
4.4217 |
| 2.1687 |
| F7 |
2.3400 |
3.5455 |
1.3309 |
4.4217 |
4.4217 |
2.1687 |
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Maximum atom distance is 4.4217Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
125.438 |
|
C1 |
C2 |
F5 |
125.438 |
|
C1 |
C3 |
F6 |
125.438 |
|
C1 |
C3 |
F7 |
125.438 |
|
C2 |
C1 |
C3 |
180.000 |
|
F4 |
C2 |
F5 |
109.124 |
|
F6 |
C3 |
F7 |
109.124 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.