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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=FULL/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0758 |
0.5811 |
0.0000 |
|
0.5860 |
-0.0024 |
0.0000 |
C2 |
-0.3067 |
-0.9051 |
0.0000 |
|
-0.9380 |
-0.1831 |
0.0000 |
O3 |
-1.4015 |
-1.3477 |
0.0000 |
|
-1.5227 |
-1.2090 |
0.0000 |
F4 |
-1.0141 |
1.3418 |
0.0000 |
|
1.1944 |
-1.1841 |
0.0000 |
F5 |
0.8046 |
0.8602 |
1.0880 |
|
0.9600 |
0.6825 |
1.0880 |
F6 |
0.8046 |
0.8602 |
-1.0880 |
|
0.9600 |
0.6825 |
-1.0880 |
F7 |
0.8046 |
-1.6483 |
0.0000 |
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-1.5262 |
1.0174 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
C1 |
|
1.5347 |
2.4295 |
1.3291 |
1.3389 |
1.3389 |
2.3455 |
C2 |
1.5347 |
|
1.1809 |
2.3556 |
2.3527 |
2.3527 |
1.3368 |
O3 |
2.4295 |
1.1809 |
| 2.7172 |
3.3053 |
3.3053 |
2.2264 |
F4 |
1.3291 |
2.3556 |
2.7172 |
| 2.1732 |
2.1732 |
3.4997 |
F5 |
1.3389 |
2.3527 |
3.3053 |
2.1732 |
| 2.1759 |
2.7343 |
F6 |
1.3389 |
2.3527 |
3.3053 |
2.1732 |
2.1759 |
| 2.7343 |
F7 |
2.3455 |
1.3368 |
2.2264 |
3.4997 |
2.7343 |
2.7343 |
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Maximum atom distance is 3.4997Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
126.440 |
|
C1 |
C2 |
F7 |
109.343 |
C2 |
C1 |
F4 |
110.479 |
|
C2 |
C1 |
F5 |
109.727 |
C2 |
C1 |
F6 |
109.727 |
|
O3 |
C2 |
F7 |
124.217 |
F4 |
C1 |
F5 |
109.089 |
|
F4 |
C1 |
F6 |
109.089 |
F5 |
C1 |
F6 |
108.698 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.