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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
B1B95/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3210 |
0.1983 |
0.0000 |
|
0.3772 |
-0.0102 |
0.0000 |
O2 |
-1.0569 |
0.3268 |
0.0000 |
|
-0.7045 |
0.8529 |
0.0000 |
F3 |
-1.5215 |
-0.9906 |
0.0000 |
|
-1.8156 |
0.0062 |
0.0000 |
F4 |
0.7490 |
1.4380 |
0.0000 |
|
1.4150 |
0.7916 |
0.0000 |
F5 |
0.7490 |
-0.4350 |
1.0668 |
|
0.3877 |
-0.7746 |
1.0668 |
F6 |
0.7490 |
-0.4350 |
-1.0668 |
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0.3877 |
-0.7746 |
-1.0668 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
C1 |
|
1.3839 |
2.1929 |
1.3115 |
1.3124 |
1.3124 |
O2 |
1.3839 |
|
1.3969 |
2.1204 |
2.2315 |
2.2315 |
F3 |
2.1929 |
1.3969 |
| 3.3247 |
2.5695 |
2.5695 |
F4 |
1.3115 |
2.1204 |
3.3247 |
| 2.1555 |
2.1555 |
F5 |
1.3124 |
2.2315 |
2.5695 |
2.1555 |
| 2.1336 |
F6 |
1.3124 |
2.2315 |
2.5695 |
2.1555 |
2.1336 |
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Maximum atom distance is 3.3247Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
F3 |
104.102 |
|
O2 |
C1 |
F4 |
103.721 |
O2 |
C1 |
F5 |
111.685 |
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O2 |
C1 |
F6 |
111.685 |
F4 |
C1 |
F5 |
110.471 |
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F4 |
C1 |
F6 |
110.471 |
F5 |
C1 |
F6 |
108.754 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.