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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3208 |
0.1969 |
0.0000 |
|
-0.3762 |
0.0130 |
0.0000 |
| O2 |
-1.0580 |
0.3333 |
0.0000 |
|
0.6979 |
-0.8621 |
0.0000 |
| F3 |
-1.5434 |
-0.9929 |
0.0000 |
|
1.8350 |
-0.0247 |
0.0000 |
| F4 |
0.7567 |
1.4458 |
0.0000 |
|
-1.4293 |
-0.7874 |
0.0000 |
| F5 |
0.7567 |
-0.4402 |
1.0749 |
|
-0.3877 |
0.7849 |
1.0749 |
| F6 |
0.7567 |
-0.4402 |
-1.0749 |
|
-0.3877 |
0.7849 |
-1.0749 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.3855 |
2.2116 |
1.3227 |
1.3234 |
1.3234 |
| O2 |
1.3855 |
|
1.4123 |
2.1285 |
2.2464 |
2.2464 |
| F3 |
2.2116 |
1.4123 |
| 3.3522 |
2.5983 |
2.5983 |
| F4 |
1.3227 |
2.1285 |
3.3522 |
| 2.1708 |
2.1708 |
| F5 |
1.3234 |
2.2464 |
2.5983 |
2.1708 |
| 2.1498 |
| F6 |
1.3234 |
2.2464 |
2.5983 |
2.1708 |
2.1498 |
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Maximum atom distance is 3.3522Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
F3 |
104.458 |
|
O2 |
C1 |
F4 |
103.591 |
|
O2 |
C1 |
F5 |
112.032 |
|
O2 |
C1 |
F6 |
112.032 |
|
F4 |
C1 |
F5 |
110.247 |
|
F4 |
C1 |
F6 |
110.247 |
|
F5 |
C1 |
F6 |
108.629 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.