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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0732 |
-1.0023 |
0.0000 |
|
-1.0028 |
-0.0665 |
0.0000 |
| C2 |
0.0000 |
0.6890 |
0.0000 |
|
0.6890 |
-0.0046 |
0.0000 |
| N3 |
-0.0121 |
1.8671 |
0.0000 |
|
1.8670 |
-0.0246 |
0.0000 |
| H4 |
1.2561 |
-1.1672 |
0.0000 |
|
-1.1588 |
1.2638 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
N3 |
H4 |
| S1 |
| 1.6929 |
2.8701 |
1.3394 |
| C2 |
1.6929 |
|
1.1782 |
2.2413 |
| N3 |
2.8701 |
1.1782 |
| 3.2887 |
| H4 |
1.3394 |
2.2413 |
3.2887 |
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Maximum atom distance is 3.2887Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N3 |
176.932 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
H4 |
94.596 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.