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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 FSN (Thiazyl fluoride)
1A' CS
1910171554
InChI=1S/FNS/c1-3-2 INChIKey=IMFUYZDKLVTPSW-UHFFFAOYSA-N
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.4403 |
0.0000 |
|
0.1927 |
0.3959 |
0.0000 |
N2 |
1.4061 |
0.0870 |
0.0000 |
|
1.3024 |
-0.5372 |
0.0000 |
F3 |
-1.0937 |
-0.8504 |
0.0000 |
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-1.3556 |
-0.2860 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
N2 |
F3 |
S1 |
| 1.4498 |
1.6917 |
N2 |
1.4498 |
| 2.6698 |
F3 |
1.6917 |
2.6698 |
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Maximum atom distance is 2.6698Å
between atoms N2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N2 |
S1 |
F3 |
116.174 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.