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=

MP4/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2584 1.0366 0.0000   0.0405 1.6298 0.0000
C2 0.0000 0.7766 0.0000   0.6115 0.4787 0.0000
S3 -0.6245 -0.8778 0.0000   -0.3062 -1.0328 0.0000
H4 1.3964 2.0557 0.0000   0.7579 2.3667 0.0000
H5 -0.8134 1.5158 0.0000   1.6949 0.2939 0.0000
H6 0.5998 -1.4427 0.0000   -1.5057 -0.4170 0.0000
Atom - Atom Distances (Å)
  N1 C2 S3 H4 H5 H6
N1 1.2850 2.6851 1.0284 2.1264 2.5652
C2 1.2850 1.7683 1.8937 1.0991 2.2988
S3 2.6851 1.7683 3.5622 2.4010 1.3483
H4 1.0284 1.8937 3.5622 2.2748 3.5879
H5 2.1264 1.0991 2.4010 2.2748 3.2786
H6 2.5652 2.2988 1.3483 3.5879 3.2786
Maximum atom distance is 3.5879Å 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 122.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 126.060 C2 N1 H4 109.388
C2 S3 H6 94.089 S3 C2 H5 111.585

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