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 NHCHSH (Methanimidothioic acid) 1A' CS

1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=

B2PLYP=FULLultrafine/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2349 1.0507 0.0000   0.0882 1.6190 0.0000
C2 0.0000 0.7691 0.0000   0.6121 0.4658 0.0000
S3 -0.6131 -0.8794 0.0000   -0.3285 -1.0204 0.0000
H4 1.3762 2.0575 0.0000   0.8038 2.3411 0.0000
H5 -0.8125 1.4949 0.0000   1.6816 0.2587 0.0000
H6 0.6012 -1.4517 0.0000   -1.5193 -0.4008 0.0000
Atom - Atom Distances (Å)
  N1 C2 S3 H4 H5 H6
N1 1.2666 2.6722 1.0166 2.0951 2.5814
C2 1.2666 1.7589 1.8851 1.0894 2.3008
S3 2.6722 1.7589 3.5472 2.3826 1.3424
H4 1.0166 1.8851 3.5472 2.2598 3.5937
H5 2.0951 1.0894 2.3826 2.2598 3.2681
H6 2.5814 2.3008 1.3424 3.5937 3.2681
Maximum atom distance is 3.5937Å between atoms H4 and H6.
picture of Methanimidothioic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 S3 123.243
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 125.387 C2 N1 H4 110.829
C2 S3 H6 94.835 S3 C2 H5 111.370

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