|
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 HNCS (Isothiocyanic acid)
1A' CS
1910171554
InChI=1S/CHNS/c2-1-3/h2H INChIKey=GRHBQAYDJPGGLF-UHFFFAOYSA-N
AM1
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
-0.2899 |
1.6239 |
0.0000 |
| C2 |
0.0000 |
0.4385 |
0.0000 |
| S3 |
0.1148 |
-1.0296 |
0.0000 |
| H4 |
0.1930 |
2.4757 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
| N1 |
|
1.2203 |
2.6842 |
0.9792 |
| C2 |
1.2203 |
| 1.4726 |
2.0463 |
| S3 |
2.6842 |
1.4726 |
| 3.5062 |
| H4 |
0.9792 |
2.0463 |
3.5062 |
|
Maximum atom distance is 3.5062Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
170.727 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
H4 |
136.708 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.