|
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 CF3OF (Trifluoromethylhypofluorite)
1A' CS
1910171554
InChI=1S/CF4O/c2-1(3,4)6-5 INChIKey=SMBZJSVIKJMSFP-UHFFFAOYSA-N
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3177 |
0.1971 |
0.0000 |
|
0.3738 |
-0.0060 |
0.0000 |
| O2 |
-1.0449 |
0.3037 |
0.0000 |
|
-0.7148 |
0.8204 |
0.0000 |
| F3 |
-1.5183 |
-0.9703 |
0.0000 |
|
-1.8018 |
0.0046 |
0.0000 |
| F4 |
0.7451 |
1.4217 |
0.0000 |
|
1.3954 |
0.7932 |
0.0000 |
| F5 |
0.7451 |
-0.4264 |
1.0565 |
|
0.3963 |
-0.7615 |
1.0565 |
| F6 |
0.7451 |
-0.4264 |
-1.0565 |
|
0.3963 |
-0.7615 |
-1.0565 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.3668 |
2.1757 |
1.2970 |
1.2991 |
1.2991 |
| O2 |
1.3668 |
|
1.3591 |
2.1104 |
2.2030 |
2.2030 |
| F3 |
2.1757 |
1.3591 |
| 3.2931 |
2.5563 |
2.5563 |
| F4 |
1.2970 |
2.1104 |
3.2931 |
| 2.1288 |
2.1288 |
| F5 |
1.2991 |
2.2030 |
2.5563 |
2.1288 |
| 2.1131 |
| F6 |
1.2991 |
2.2030 |
2.5563 |
2.1288 |
2.1131 |
|
Maximum atom distance is 3.2931Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
F3 |
105.908 |
|
O2 |
C1 |
F4 |
104.762 |
|
O2 |
C1 |
F5 |
111.433 |
|
O2 |
C1 |
F6 |
111.433 |
|
F4 |
C1 |
F5 |
110.167 |
|
F4 |
C1 |
F6 |
110.167 |
|
F5 |
C1 |
F6 |
108.837 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.