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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
B3LYP/CEP-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3370 |
0.2040 |
0.0000 |
|
0.3939 |
-0.0063 |
0.0000 |
O2 |
-1.1060 |
0.3498 |
0.0000 |
|
-0.7509 |
0.8842 |
0.0000 |
F3 |
-1.6424 |
-1.0328 |
0.0000 |
|
-1.9401 |
-0.0018 |
0.0000 |
F4 |
0.8003 |
1.5096 |
0.0000 |
|
1.4803 |
0.8533 |
0.0000 |
F5 |
0.8003 |
-0.4619 |
1.1267 |
|
0.4324 |
-0.8166 |
1.1267 |
F6 |
0.8003 |
-0.4619 |
-1.1267 |
|
0.4324 |
-0.8166 |
-1.1267 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
C1 |
|
1.4503 |
2.3340 |
1.3854 |
1.3884 |
1.3884 |
O2 |
1.4503 |
|
1.4829 |
2.2314 |
2.3584 |
2.3584 |
F3 |
2.3340 |
1.4829 |
| 3.5257 |
2.7500 |
2.7500 |
F4 |
1.3854 |
2.2314 |
3.5257 |
| 2.2707 |
2.2707 |
F5 |
1.3884 |
2.3584 |
2.7500 |
2.2707 |
| 2.2534 |
F6 |
1.3884 |
2.3584 |
2.7500 |
2.2707 |
2.2534 |
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Maximum atom distance is 3.5257Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
F3 |
105.439 |
|
O2 |
C1 |
F4 |
103.771 |
O2 |
C1 |
F5 |
112.348 |
|
O2 |
C1 |
F6 |
112.348 |
F4 |
C1 |
F5 |
109.902 |
|
F4 |
C1 |
F6 |
109.902 |
F5 |
C1 |
F6 |
108.490 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.