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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

B3LYP/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6649 0.6978 -0.0051   1.6937 0.6235 0.0419
S2 -0.4911 -0.7124 0.0143   0.4591 -0.7335 0.0045
S3 1.3762 0.2443 -0.0885   -1.3624 0.3070 -0.1061
H4 1.5796 0.4351 1.2475   -1.5819 0.4731 1.2306
H5 -1.5194 1.3145 -0.9028   1.5919 1.2683 -0.8419
H6 -2.6685 0.2429 -0.0305   2.6766 0.1255 0.0223
H7 -1.5644 1.3092 0.9031   1.6031 1.2158 0.9637
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8349 3.0759 3.4878 1.0988 1.1021 1.0994
S2 1.8349 2.1007 2.6692 2.4509 2.3782 2.4553
S3 3.0759 2.1007 1.3647 3.1927 4.0451 3.2809
H4 3.4878 2.6692 1.3647 3.8730 4.4402 3.2813
H5 1.0988 2.4509 3.1927 3.8730 1.7971 1.8064
H6 1.1021 2.3782 4.0451 4.4402 1.7971 1.7965
H7 1.0994 2.4553 3.2809 3.2813 1.8064 1.7965
Maximum atom distance is 4.4402Å 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 102.600
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.809 S2 C1 H6 105.400
S2 C1 H7 111.107 S2 S3 H4 98.521
H5 C1 H6 109.481 H5 C1 H7 110.527
H6 C1 H7 109.377

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