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Geometry for NHCHSH (Methanimidothioic acid) 1A' CS

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

B2PLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.3003 1.0091 0.0000   0.0088 1.6459 0.0000
C2 0.0000 0.7800 0.0000   0.6188 0.4750 0.0000
S3 -0.6438 -0.8706 0.0000   -0.2986 -1.0408 0.0000
H4 1.4064 2.0766 0.0000   0.7910 2.3801 0.0000
H5 -0.7916 1.5547 0.0000   1.7153 0.3187 0.0000
H6 0.5847 -1.4461 0.0000   -1.5031 -0.4167 0.0000
Atom - Atom Distances (Å)
  N1 C2 S3 H4 H5 H6
N1 1.3203 2.7042 1.0728 2.1619 2.5573
C2 1.3203 1.7717 1.9129 1.1076 2.3016
S3 2.7042 1.7717 3.5902 2.4298 1.3566
H4 1.0728 1.9129 3.5902 2.2592 3.6173
H5 2.1619 1.1076 2.4298 2.2592 3.3014
H6 2.5573 2.3016 1.3566 3.6173 3.3014
Maximum atom distance is 3.6173Å 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 121.299
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 125.629 C2 N1 H4 105.669
C2 S3 H6 93.791 S3 C2 H5 113.071

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