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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 SCN (thiocyanato radical)
2Π C*V
1910171554
InChI=1S/CNS/c2-1-3 INChIKey=NYAZXHASVIWIRJ-UHFFFAOYSA-N
TPSSh/6-31G*
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.6274 |
S2 |
0.0000 |
0.0000 |
1.0264 |
N3 |
0.0000 |
0.0000 |
-1.8082 |
Atom - Atom Distances (Å)
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C1 |
S2 |
N3 |
C1 |
| 1.6537 |
1.1809 |
S2 |
1.6537 |
| 2.8346 |
N3 |
1.1809 |
2.8346 |
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Maximum atom distance is 2.8346Å
between atoms S2 and N3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
N3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.