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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
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0697 |
-1.0066 |
0.0000 |
|
-1.0051 |
-0.0891 |
0.0000 |
| C2 |
0.0000 |
0.6918 |
0.0000 |
|
0.6917 |
0.0133 |
0.0000 |
| N3 |
-0.0197 |
1.8744 |
0.0000 |
|
1.8744 |
0.0165 |
0.0000 |
| H4 |
1.2525 |
-1.1656 |
0.0000 |
|
-1.1895 |
1.2298 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
N3 |
H4 |
| S1 |
| 1.6999 |
2.8815 |
1.3317 |
| C2 |
1.6999 |
|
1.1827 |
2.2403 |
| N3 |
2.8815 |
1.1827 |
| 3.2954 |
| H4 |
1.3317 |
2.2403 |
3.2954 |
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Maximum atom distance is 3.2954Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N3 |
176.698 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
H4 |
94.506 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.