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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 FNS (Thionitrosyl fluoride)
1A' CS
1910171554
InChI=1S/FNS/c1-2-3 INChIKey=VOGIKJZKYJITFG-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.7278 |
0.0000 |
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-0.3684 |
-0.6277 |
0.0000 |
S2 |
-0.7716 |
-0.6174 |
0.0000 |
|
0.9780 |
0.1420 |
0.0000 |
F3 |
1.3718 |
0.5315 |
0.0000 |
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-1.4521 |
0.2358 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
F3 |
N1 |
| 1.5508 |
1.3857 |
S2 |
1.5508 |
| 2.4319 |
F3 |
1.3857 |
2.4319 |
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Maximum atom distance is 2.4319Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
S2 |
N1 |
F3 |
111.694 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.