|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HSCN (thiocyanic acid)
1A' CS
1910171554
InChI=1S/CHNS/c2-1-3/h3H INChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0871 |
-1.0394 |
0.0000 |
|
-1.0393 |
-0.0891 |
0.0000 |
| C2 |
0.0000 |
0.7332 |
0.0000 |
|
0.7332 |
0.0014 |
0.0000 |
| N3 |
0.0172 |
1.9240 |
0.0000 |
|
1.9239 |
0.0209 |
0.0000 |
| H4 |
1.2726 |
-1.2358 |
0.0000 |
|
-1.2382 |
1.2702 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
N3 |
H4 |
| S1 |
| 1.7747 |
2.9652 |
1.3738 |
| C2 |
1.7747 |
|
1.1909 |
2.3444 |
| N3 |
2.9652 |
1.1909 |
| 3.4000 |
| H4 |
1.3738 |
2.3444 |
3.4000 |
|
Maximum atom distance is 3.4000Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N3 |
178.016 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
H4 |
95.405 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.