return to home page 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

TPSSh/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.0699 -1.0057 0.0000   -1.0056 -0.0709 0.0000
C2 0.0000 0.6980 0.0000   0.6980 0.0007 0.0000
N3 -0.0229 1.8682 0.0000   1.8682 -0.0211 0.0000
H4 1.2789 -1.1749 0.0000   -1.1762 1.2777 0.0000
Atom - Atom Distances (Å)
  S1 C2 N3 H4
S1 1.7051 2.8743 1.3593
C2 1.7051 1.1704 2.2679
N3 2.8743 1.1704 3.3099
H4 1.3593 2.2679 3.3099
Maximum atom distance is 3.3099Å between atoms N3 and H4.
picture of thiocyanic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 N3 176.528
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 S1 H4 94.804

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.