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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 HSCN (thiocyanic acid)
1A' CS
1910171554
InChI=1S/CHNS/c2-1-3/h3H INChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N
TPSSh/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0836 |
-1.0241 |
0.0000 |
|
-1.0240 |
-0.0856 |
0.0000 |
| C2 |
0.0000 |
0.7227 |
0.0000 |
|
0.7227 |
0.0014 |
0.0000 |
| N3 |
0.0086 |
1.8959 |
0.0000 |
|
1.8958 |
0.0122 |
0.0000 |
| H4 |
1.2776 |
-1.2210 |
0.0000 |
|
-1.2234 |
1.2753 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
N3 |
H4 |
| S1 |
| 1.7488 |
2.9215 |
1.3754 |
| C2 |
1.7488 |
|
1.1732 |
2.3259 |
| N3 |
2.9215 |
1.1732 |
| 3.3653 |
| H4 |
1.3754 |
2.3259 |
3.3653 |
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Maximum atom distance is 3.3653Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N3 |
177.679 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
H4 |
95.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.