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Geometry for CH3SSH (Hydrogen methyl disulfide) 1A C1

1910171554
InChI=1S/CH4S2/c1-3-2/h2H,1H3 INChIKey=KFLNNVFDKSNGBW-UHFFFAOYSA-N

B2PLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6993 0.7722 -0.0009   1.7317 0.6947 0.0495
S2 -0.5676 -0.7480 0.0100   0.5334 -0.7728 0.0000
S3 1.4611 0.2417 -0.0881   -1.4470 0.3094 -0.1072
H4 1.6704 0.3656 1.2712   -1.6760 0.4075 1.2510
H5 -1.4923 1.3775 -0.8817   1.5684 1.3312 -0.8185
H6 -2.7152 0.3735 -0.0466   2.7296 0.2521 0.0109
H7 -1.5629 1.3508 0.9117   1.6042 1.2552 0.9745
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8952 3.2058 3.6248 1.0887 1.0923 1.0891
S2 1.8952 2.2593 2.7999 2.4835 2.4235 2.4917
S3 3.2058 2.2593 1.3809 3.2623 4.1786 3.3726
H4 3.6248 2.7999 1.3809 3.9576 4.5794 3.3992
H5 1.0887 2.4835 3.2623 3.9576 1.7891 1.7950
H6 1.0923 2.4235 4.1786 4.5794 1.7891 1.7892
H7 1.0891 2.4917 3.3726 3.3992 1.7950 1.7892
Maximum atom distance is 4.5794Å between atoms H4 and H6.
picture of Hydrogen methyl disulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 S3 100.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 109.699 S2 C1 H6 105.245
S2 C1 H7 110.279 S2 S3 H4 97.625
H5 C1 H6 110.234 H5 C1 H7 111.019
H6 C1 H7 110.211

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