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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
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3251 |
0.2179 |
0.0000 |
|
-0.3912 |
0.0126 |
0.0000 |
| O2 |
-1.1031 |
0.3582 |
0.0000 |
|
0.6873 |
-0.9342 |
0.0000 |
| F3 |
-1.5949 |
-1.0952 |
0.0000 |
|
1.9343 |
-0.0401 |
0.0000 |
| F4 |
0.7862 |
1.5205 |
0.0000 |
|
-1.5253 |
-0.7769 |
0.0000 |
| F5 |
0.7862 |
-0.4445 |
1.1217 |
|
-0.3796 |
0.8195 |
1.1217 |
| F6 |
0.7862 |
-0.4445 |
-1.1217 |
|
-0.3796 |
0.8195 |
-1.1217 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.4351 |
2.3261 |
1.3819 |
1.3818 |
1.3818 |
| O2 |
1.4351 |
|
1.5344 |
2.2182 |
2.3392 |
2.3392 |
| F3 |
2.3261 |
1.5344 |
| 3.5372 |
2.7113 |
2.7113 |
| F4 |
1.3819 |
2.2182 |
3.5372 |
| 2.2626 |
2.2626 |
| F5 |
1.3818 |
2.3392 |
2.7113 |
2.2626 |
| 2.2434 |
| F6 |
1.3818 |
2.3392 |
2.7113 |
2.2626 |
2.2434 |
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Maximum atom distance is 3.5372Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
F3 |
103.081 |
|
O2 |
C1 |
F4 |
103.879 |
|
O2 |
C1 |
F5 |
112.269 |
|
O2 |
C1 |
F6 |
112.269 |
|
F4 |
C1 |
F5 |
109.909 |
|
F4 |
C1 |
F6 |
109.909 |
|
F5 |
C1 |
F6 |
108.531 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.