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Geometry for NHCHSH (Methanimidothioic acid) 1A' CS

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

PBE1PBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2289 1.0523 0.0000   0.0896 1.6154 0.0000
C2 0.0000 0.7715 0.0000   0.6129 0.4686 0.0000
S3 -0.6103 -0.8813 0.0000   -0.3295 -1.0201 0.0000
H4 1.3698 2.0608 0.0000   0.8053 2.3398 0.0000
H5 -0.8233 1.4939 0.0000   1.6869 0.2532 0.0000
H6 0.6154 -1.4485 0.0000   -1.5245 -0.3909 0.0000
Atom - Atom Distances (Å)
  N1 C2 S3 H4 H5 H6
N1 1.2606 2.6686 1.0183 2.0992 2.5750
C2 1.2606 1.7619 1.8811 1.0953 2.3038
S3 2.6686 1.7619 3.5464 2.3848 1.3505
H4 1.0183 1.8811 3.5464 2.2651 3.5895
H5 2.0992 1.0953 2.3848 2.2651 3.2754
H6 2.5750 2.3038 1.3505 3.5895 3.2754
Maximum atom distance is 3.5895Å 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 123.135
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 125.864 C2 N1 H4 110.820
C2 S3 H6 94.569 S3 C2 H5 111.001

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