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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 CF3OF (Trifluoromethylhypofluorite)
1A' CS
1910171554
InChI=1S/CF4O/c2-1(3,4)6-5 INChIKey=SMBZJSVIKJMSFP-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3202 |
0.2002 |
0.0000 |
|
0.3774 |
-0.0117 |
0.0000 |
O2 |
-1.0604 |
0.3357 |
0.0000 |
|
-0.6946 |
0.8687 |
0.0000 |
F3 |
-1.5174 |
-1.0067 |
0.0000 |
|
-1.8210 |
0.0072 |
0.0000 |
F4 |
0.7488 |
1.4433 |
0.0000 |
|
1.4250 |
0.7831 |
0.0000 |
F5 |
0.7488 |
-0.4342 |
1.0694 |
|
0.3809 |
-0.7773 |
1.0694 |
F6 |
0.7488 |
-0.4342 |
-1.0694 |
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0.3809 |
-0.7773 |
-1.0694 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
C1 |
|
1.3871 |
2.1985 |
1.3149 |
1.3152 |
1.3152 |
O2 |
1.3871 |
|
1.4180 |
2.1213 |
2.2382 |
2.2382 |
F3 |
2.1985 |
1.4180 |
| 3.3374 |
2.5704 |
2.5704 |
F4 |
1.3149 |
2.1213 |
3.3374 |
| 2.1607 |
2.1607 |
F5 |
1.3152 |
2.2382 |
2.5704 |
2.1607 |
| 2.1388 |
F6 |
1.3152 |
2.2382 |
2.5704 |
2.1607 |
2.1388 |
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Maximum atom distance is 3.3374Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
F3 |
103.200 |
|
O2 |
C1 |
F4 |
103.423 |
O2 |
C1 |
F5 |
111.806 |
|
O2 |
C1 |
F6 |
111.806 |
F4 |
C1 |
F5 |
110.474 |
|
F4 |
C1 |
F6 |
110.474 |
F5 |
C1 |
F6 |
108.795 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.