|
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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0702 |
-1.0063 |
0.0000 |
|
-1.0067 |
-0.0645 |
0.0000 |
| C2 |
0.0000 |
0.6921 |
0.0000 |
|
0.6921 |
-0.0039 |
0.0000 |
| N3 |
-0.0197 |
1.8747 |
0.0000 |
|
1.8745 |
-0.0303 |
0.0000 |
| H4 |
1.2612 |
-1.1744 |
0.0000 |
|
-1.1672 |
1.2678 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
N3 |
H4 |
| S1 |
| 1.6998 |
2.8814 |
1.3420 |
| C2 |
1.6998 |
|
1.1828 |
2.2526 |
| N3 |
2.8814 |
1.1828 |
| 3.3072 |
| H4 |
1.3420 |
2.2526 |
3.3072 |
|
Maximum atom distance is 3.3072Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N3 |
177.567 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
H4 |
95.658 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.