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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
B97D3/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3334 |
0.1900 |
0.0000 |
|
0.3835 |
-0.0133 |
0.0000 |
| O2 |
-1.0579 |
0.3526 |
0.0000 |
|
-0.7152 |
0.8555 |
0.0000 |
| F3 |
-1.6026 |
-0.9900 |
0.0000 |
|
-1.8837 |
-0.0012 |
0.0000 |
| F4 |
0.7736 |
1.4540 |
0.0000 |
|
1.4218 |
0.8314 |
0.0000 |
| F5 |
0.7736 |
-0.4520 |
1.0852 |
|
0.4210 |
-0.7909 |
1.0852 |
| F6 |
0.7736 |
-0.4520 |
-1.0852 |
|
0.4210 |
-0.7909 |
-1.0852 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.4007 |
2.2672 |
1.3385 |
1.3355 |
1.3355 |
| O2 |
1.4007 |
|
1.4489 |
2.1371 |
2.2758 |
2.2758 |
| F3 |
2.2672 |
1.4489 |
| 3.4087 |
2.6671 |
2.6671 |
| F4 |
1.3385 |
2.1371 |
3.4087 |
| 2.1933 |
2.1933 |
| F5 |
1.3355 |
2.2758 |
2.6671 |
2.1933 |
| 2.1703 |
| F6 |
1.3355 |
2.2758 |
2.6671 |
2.1933 |
2.1703 |
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Maximum atom distance is 3.4087Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
F3 |
106.173 |
|
O2 |
C1 |
F4 |
104.093 |
|
O2 |
C1 |
F5 |
113.154 |
|
O2 |
C1 |
F6 |
113.154 |
|
F4 |
C1 |
F5 |
109.147 |
|
F4 |
C1 |
F6 |
109.147 |
|
F5 |
C1 |
F6 |
108.003 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.