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Geometry for NHCHSH (Methanimidothioic acid) 1A' CS

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

PBEPBEultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2425 1.0586 0.0000   1.5954 0.3453 0.0000
C2 0.0000 0.7767 0.0000   0.6174 -0.4713 0.0000
S3 -0.6165 -0.8870 0.0000   -1.0792 0.0481 0.0000
H4 1.3795 2.0780 0.0000   2.4888 -0.1643 0.0000
H5 -0.8354 1.4978 0.0000   0.6836 -1.5729 0.0000
H6 0.6229 -1.4542 0.0000   -0.7779 1.3775 0.0000
Atom - Atom Distances (Å)
  N1 C2 S3 H4 H5 H6
N1 1.2741 2.6910 1.0286 2.1239 2.5880
C2 1.2741 1.7743 1.8964 1.1036 2.3162
S3 2.6910 1.7743 3.5743 2.3948 1.3630
H4 1.0286 1.8964 3.5743 2.2897 3.6123
H5 2.1239 1.1036 2.3948 2.2897 3.2925
H6 2.5880 2.3162 1.3630 3.6123 3.2925
Maximum atom distance is 3.6123Å 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 123.114
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 126.422 C2 N1 H4 110.435
C2 S3 H6 94.254 S3 C2 H5 110.464

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