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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
HF/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0719 |
0.5736 |
0.0000 |
|
0.5781 |
0.0005 |
0.0000 |
C2 |
-0.3089 |
-0.9084 |
0.0000 |
|
-0.9396 |
-0.1943 |
0.0000 |
O3 |
-1.4015 |
-1.3528 |
0.0000 |
|
-1.5156 |
-1.2237 |
0.0000 |
F4 |
-1.0331 |
1.3534 |
0.0000 |
|
1.2155 |
-1.1924 |
0.0000 |
F5 |
0.8123 |
0.8698 |
1.1028 |
|
0.9635 |
0.6987 |
1.1028 |
F6 |
0.8123 |
0.8698 |
-1.1028 |
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0.9635 |
0.6987 |
-1.1028 |
F7 |
0.8123 |
-1.6673 |
0.0000 |
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-1.5542 |
1.0120 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
F7 |
C1 |
|
1.5302 |
2.4253 |
1.3524 |
1.3609 |
1.3609 |
2.3601 |
C2 |
1.5302 |
|
1.1795 |
2.3750 |
2.3739 |
2.3739 |
1.3539 |
O3 |
2.4253 |
1.1795 |
| 2.7312 |
3.3252 |
3.3252 |
2.2360 |
F4 |
1.3524 |
2.3750 |
2.7312 |
| 2.2036 |
2.2036 |
3.5399 |
F5 |
1.3609 |
2.3739 |
3.3252 |
2.2036 |
| 2.2056 |
2.7664 |
F6 |
1.3609 |
2.3739 |
3.3252 |
2.2036 |
2.2056 |
| 2.7664 |
F7 |
2.3601 |
1.3539 |
2.2360 |
3.5399 |
2.7664 |
2.7664 |
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Maximum atom distance is 3.5399Å
between atoms F4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
126.540 |
|
C1 |
C2 |
F7 |
109.685 |
C2 |
C1 |
F4 |
110.803 |
|
C2 |
C1 |
F5 |
110.252 |
C2 |
C1 |
F6 |
110.252 |
|
O3 |
C2 |
F7 |
123.775 |
F4 |
C1 |
F5 |
108.606 |
|
F4 |
C1 |
F6 |
108.606 |
F5 |
C1 |
F6 |
108.255 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.