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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
MP3/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0762 |
0.5820 |
0.0000 |
|
0.5665 |
0.1536 |
0.0000 |
C2 |
-0.3069 |
-0.9062 |
0.0000 |
|
-0.8568 |
-0.4257 |
0.0000 |
O3 |
-1.4026 |
-1.3488 |
0.0000 |
|
-1.1484 |
-1.5709 |
0.0000 |
F4 |
-1.0156 |
1.3424 |
0.0000 |
|
1.4665 |
-0.8263 |
0.0000 |
F5 |
0.8054 |
0.8619 |
1.0891 |
|
0.7460 |
0.9137 |
1.0891 |
F6 |
0.8054 |
0.8619 |
-1.0891 |
|
0.7460 |
0.9137 |
-1.0891 |
F7 |
0.8054 |
-1.6511 |
0.0000 |
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-1.7442 |
0.5766 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
C1 |
|
1.5367 |
2.4320 |
1.3305 |
1.3402 |
1.3402 |
2.3491 |
C2 |
1.5367 |
|
1.1817 |
2.3576 |
2.3557 |
2.3557 |
1.3386 |
O3 |
2.4320 |
1.1817 |
| 2.7188 |
3.3088 |
3.3088 |
2.2286 |
F4 |
1.3305 |
2.3576 |
2.7188 |
| 2.1755 |
2.1755 |
3.5038 |
F5 |
1.3402 |
2.3557 |
3.3088 |
2.1755 |
| 2.1783 |
2.7388 |
F6 |
1.3402 |
2.3557 |
3.3088 |
2.1755 |
2.1783 |
| 2.7388 |
F7 |
2.3491 |
1.3386 |
2.2286 |
3.5038 |
2.7388 |
2.7388 |
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Maximum atom distance is 3.5038Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
126.431 |
|
C1 |
C2 |
F7 |
109.373 |
C2 |
C1 |
F4 |
110.420 |
|
C2 |
C1 |
F5 |
109.747 |
C2 |
C1 |
F6 |
109.747 |
|
O3 |
C2 |
F7 |
124.196 |
F4 |
C1 |
F5 |
109.093 |
|
F4 |
C1 |
F6 |
109.093 |
F5 |
C1 |
F6 |
108.711 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.