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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 CF3COF (trifluoroacetyl fluoride)
1A' CS
1910171554
InChI=1S/C2F4O/c3-1(7)2(4,5)6 INChIKey=DCEPGADSNJKOJK-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0770 |
0.5897 |
0.0000 |
|
0.5947 |
-0.0026 |
0.0000 |
| C2 |
-0.3132 |
-0.9178 |
0.0000 |
|
-0.9514 |
-0.1875 |
0.0000 |
| O3 |
-1.4059 |
-1.3671 |
0.0000 |
|
-1.5430 |
-1.2102 |
0.0000 |
| F4 |
-1.0205 |
1.3520 |
0.0000 |
|
1.2032 |
-1.1922 |
0.0000 |
| F5 |
0.8092 |
0.8755 |
1.0960 |
|
0.9760 |
0.6847 |
1.0960 |
| F6 |
0.8092 |
0.8755 |
-1.0960 |
|
0.9760 |
0.6847 |
-1.0960 |
| F7 |
0.8092 |
-1.6691 |
0.0000 |
|
-1.5458 |
1.0253 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
| C1 |
|
1.5571 |
2.4552 |
1.3363 |
1.3487 |
1.3487 |
2.3745 |
| C2 |
1.5571 |
|
1.1814 |
2.3774 |
2.3826 |
2.3826 |
1.3507 |
| O3 |
2.4552 |
1.1814 |
| 2.7463 |
3.3372 |
3.3372 |
2.2355 |
| F4 |
1.3363 |
2.3774 |
2.7463 |
| 2.1854 |
2.1854 |
3.5320 |
| F5 |
1.3487 |
2.3826 |
3.3372 |
2.1854 |
| 2.1921 |
2.7706 |
| F6 |
1.3487 |
2.3826 |
3.3372 |
2.1854 |
2.1921 |
| 2.7706 |
| F7 |
2.3745 |
1.3507 |
2.2355 |
3.5320 |
2.7706 |
2.7706 |
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Maximum atom distance is 3.5320Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.868 |
|
C1 |
C2 |
F7 |
109.285 |
|
C2 |
C1 |
F4 |
110.271 |
|
C2 |
C1 |
F5 |
109.951 |
|
C2 |
C1 |
F6 |
109.951 |
|
O3 |
C2 |
F7 |
123.847 |
|
F4 |
C1 |
F5 |
108.962 |
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F4 |
C1 |
F6 |
108.962 |
|
F5 |
C1 |
F6 |
108.709 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.