|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF3COF (trifluoroacetyl fluoride)
1A' CS
1910171554
InChI=1S/C2F4O/c3-1(7)2(4,5)6 INChIKey=DCEPGADSNJKOJK-UHFFFAOYSA-N
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0768 |
0.5903 |
0.0000 |
|
0.5759 |
0.1503 |
0.0000 |
| C2 |
-0.2968 |
-0.9163 |
0.0000 |
|
-0.8718 |
-0.4095 |
0.0000 |
| O3 |
-1.3811 |
-1.3586 |
0.0000 |
|
-1.1745 |
-1.5407 |
0.0000 |
| F4 |
-1.0049 |
1.3286 |
0.0000 |
|
1.4442 |
-0.8302 |
0.0000 |
| F5 |
0.7931 |
0.8711 |
1.0721 |
|
0.7646 |
0.8961 |
1.0721 |
| F6 |
0.7931 |
0.8711 |
-1.0721 |
|
0.7646 |
0.8961 |
-1.0721 |
| F7 |
0.7931 |
-1.6457 |
0.0000 |
|
-1.7322 |
0.5803 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
| C1 |
|
1.5522 |
2.4338 |
1.3097 |
1.3196 |
1.3196 |
2.3479 |
| C2 |
1.5522 |
|
1.1710 |
2.3539 |
2.3520 |
2.3520 |
1.3114 |
| O3 |
2.4338 |
1.1710 |
| 2.7134 |
3.2936 |
3.2936 |
2.1930 |
| F4 |
1.3097 |
2.3539 |
2.7134 |
| 2.1428 |
2.1428 |
3.4755 |
| F5 |
1.3196 |
2.3520 |
3.2936 |
2.1428 |
| 2.1442 |
2.7356 |
| F6 |
1.3196 |
2.3520 |
3.2936 |
2.1428 |
2.1442 |
| 2.7356 |
| F7 |
2.3479 |
1.3114 |
2.1930 |
3.4755 |
2.7356 |
2.7356 |
|
Maximum atom distance is 3.4755Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.118 |
|
C1 |
C2 |
F7 |
109.862 |
|
C2 |
C1 |
F4 |
110.388 |
|
C2 |
C1 |
F5 |
109.706 |
|
C2 |
C1 |
F6 |
109.706 |
|
O3 |
C2 |
F7 |
124.020 |
|
F4 |
C1 |
F5 |
109.169 |
|
F4 |
C1 |
F6 |
109.169 |
|
F5 |
C1 |
F6 |
108.672 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.