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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0774 |
0.5853 |
0.0000 |
|
0.5693 |
0.1563 |
0.0000 |
| C2 |
-0.3123 |
-0.9105 |
0.0000 |
|
-0.8596 |
-0.4331 |
0.0000 |
| O3 |
-1.4156 |
-1.3628 |
0.0000 |
|
-1.1578 |
-1.5877 |
0.0000 |
| F4 |
-1.0262 |
1.3497 |
0.0000 |
|
1.4766 |
-0.8333 |
0.0000 |
| F5 |
0.8137 |
0.8728 |
1.0982 |
|
0.7541 |
0.9248 |
1.0982 |
| F6 |
0.8137 |
0.8728 |
-1.0982 |
|
0.7541 |
0.9248 |
-1.0982 |
| F7 |
0.8137 |
-1.6671 |
0.0000 |
|
-1.7623 |
0.5796 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
| C1 |
|
1.5457 |
2.4545 |
1.3425 |
1.3531 |
1.3531 |
2.3697 |
| C2 |
1.5457 |
|
1.1925 |
2.3703 |
2.3778 |
2.3778 |
1.3566 |
| O3 |
2.4545 |
1.1925 |
| 2.7403 |
3.3428 |
3.3428 |
2.2500 |
| F4 |
1.3425 |
2.3703 |
2.7403 |
| 2.1951 |
2.1951 |
3.5336 |
| F5 |
1.3531 |
2.3778 |
3.3428 |
2.1951 |
| 2.1963 |
2.7672 |
| F6 |
1.3531 |
2.3778 |
3.3428 |
2.1951 |
2.1963 |
| 2.7672 |
| F7 |
2.3697 |
1.3566 |
2.2500 |
3.5336 |
2.7672 |
2.7672 |
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Maximum atom distance is 3.5336Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.893 |
|
C1 |
C2 |
F7 |
109.298 |
|
C2 |
C1 |
F4 |
110.104 |
|
C2 |
C1 |
F5 |
110.050 |
|
C2 |
C1 |
F6 |
110.050 |
|
O3 |
C2 |
F7 |
123.809 |
|
F4 |
C1 |
F5 |
109.047 |
|
F4 |
C1 |
F6 |
109.047 |
|
F5 |
C1 |
F6 |
108.507 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.