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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
B2PLYP=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0876 |
0.6257 |
0.0000 |
|
0.6317 |
0.0004 |
0.0000 |
| C2 |
-0.2961 |
-0.9742 |
0.0000 |
|
-1.0057 |
-0.1588 |
0.0000 |
| O3 |
-1.4501 |
-1.4493 |
0.0000 |
|
-1.6356 |
-1.2361 |
0.0000 |
| F4 |
-1.0829 |
1.3795 |
0.0000 |
|
1.2168 |
-1.2630 |
0.0000 |
| F5 |
0.8370 |
0.9477 |
1.1332 |
|
1.0542 |
0.6981 |
1.1332 |
| F6 |
0.8370 |
0.9477 |
-1.1332 |
|
1.0542 |
0.6981 |
-1.1332 |
| F7 |
0.8370 |
-1.7543 |
0.0000 |
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-1.6220 |
1.0711 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
| C1 |
| 1.6452 |
2.5826 |
1.3922 |
1.3962 |
1.3962 |
2.4952 |
| C2 |
1.6452 |
|
1.2480 |
2.4817 |
2.5023 |
2.5023 |
1.3757 |
| O3 |
2.5826 |
1.2480 |
| 2.8526 |
3.5015 |
3.5015 |
2.3073 |
| F4 |
1.3922 |
2.4817 |
2.8526 |
| 2.2707 |
2.2707 |
3.6751 |
| F5 |
1.3962 |
2.5023 |
3.5015 |
2.2707 |
| 2.2663 |
2.9300 |
| F6 |
1.3962 |
2.5023 |
3.5015 |
2.2707 |
2.2663 |
| 2.9300 |
| F7 |
2.4952 |
1.3757 |
2.3073 |
3.6751 |
2.9300 |
2.9300 |
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Maximum atom distance is 3.6751Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.865 |
|
C1 |
C2 |
F7 |
111.063 |
|
C2 |
C1 |
F4 |
109.299 |
|
C2 |
C1 |
F5 |
110.456 |
|
C2 |
C1 |
F6 |
110.456 |
|
O3 |
C2 |
F7 |
123.073 |
|
F4 |
C1 |
F5 |
109.046 |
|
F4 |
C1 |
F6 |
109.046 |
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F5 |
C1 |
F6 |
108.506 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.