|
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
CCSD(T)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3217 |
0.2038 |
0.0000 |
|
-0.3806 |
0.0145 |
0.0000 |
| O2 |
-1.0653 |
0.3427 |
0.0000 |
|
0.6832 |
-0.8863 |
0.0000 |
| F3 |
-1.5438 |
-1.0305 |
0.0000 |
|
1.8560 |
-0.0264 |
0.0000 |
| F4 |
0.7588 |
1.4577 |
0.0000 |
|
-1.4515 |
-0.7706 |
0.0000 |
| F5 |
0.7588 |
-0.4339 |
1.0787 |
|
-0.3790 |
0.7876 |
1.0787 |
| F6 |
0.7588 |
-0.4339 |
-1.0787 |
|
-0.3790 |
0.7876 |
-1.0787 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.3940 |
2.2369 |
1.3279 |
1.3271 |
1.3271 |
| O2 |
1.3940 |
|
1.4542 |
2.1379 |
2.2569 |
2.2569 |
| F3 |
2.2369 |
1.4542 |
| 3.3902 |
2.6118 |
2.6118 |
| F4 |
1.3279 |
2.1379 |
3.3902 |
| 2.1775 |
2.1775 |
| F5 |
1.3271 |
2.2569 |
2.6118 |
2.1775 |
| 2.1573 |
| F6 |
1.3271 |
2.2569 |
2.6118 |
2.1775 |
2.1573 |
|
Maximum atom distance is 3.3902Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
F3 |
103.492 |
|
O2 |
C1 |
F4 |
103.497 |
|
O2 |
C1 |
F5 |
112.060 |
|
O2 |
C1 |
F6 |
112.060 |
|
F4 |
C1 |
F5 |
110.202 |
|
F4 |
C1 |
F6 |
110.202 |
|
F5 |
C1 |
F6 |
108.742 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.