|
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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0778 |
0.5869 |
0.0000 |
|
0.5920 |
-0.0037 |
0.0000 |
| C2 |
-0.3122 |
-0.9085 |
0.0000 |
|
-0.9429 |
-0.1842 |
0.0000 |
| O3 |
-1.4180 |
-1.3612 |
0.0000 |
|
-1.5434 |
-1.2171 |
0.0000 |
| F4 |
-1.0255 |
1.3506 |
0.0000 |
|
1.1966 |
-1.2016 |
0.0000 |
| F5 |
0.8141 |
0.8666 |
1.0992 |
|
0.9704 |
0.6871 |
1.0992 |
| F6 |
0.8141 |
0.8666 |
-1.0992 |
|
0.9704 |
0.6871 |
-1.0992 |
| F7 |
0.8141 |
-1.6593 |
0.0000 |
|
-1.5314 |
1.0347 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
| C1 |
|
1.5454 |
2.4561 |
1.3418 |
1.3522 |
1.3522 |
2.3637 |
| C2 |
1.5454 |
|
1.1948 |
2.3690 |
2.3723 |
2.3723 |
1.3536 |
| O3 |
2.4561 |
1.1948 |
| 2.7400 |
3.3396 |
3.3396 |
2.2519 |
| F4 |
1.3418 |
2.3690 |
2.7400 |
| 2.1969 |
2.1969 |
3.5275 |
| F5 |
1.3522 |
2.3723 |
3.3396 |
2.1969 |
| 2.1983 |
2.7546 |
| F6 |
1.3522 |
2.3723 |
3.3396 |
2.1969 |
2.1983 |
| 2.7546 |
| F7 |
2.3637 |
1.3536 |
2.2519 |
3.5275 |
2.7546 |
2.7546 |
|
Maximum atom distance is 3.5275Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.880 |
|
C1 |
C2 |
F7 |
109.068 |
|
C2 |
C1 |
F4 |
110.073 |
|
C2 |
C1 |
F5 |
109.729 |
|
C2 |
C1 |
F6 |
109.729 |
|
O3 |
C2 |
F7 |
124.052 |
|
F4 |
C1 |
F5 |
109.267 |
|
F4 |
C1 |
F6 |
109.267 |
|
F5 |
C1 |
F6 |
108.752 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.