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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

B3LYPultrafine/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6648 0.6849 -0.0050   1.6931 0.6100 0.0415
S2 -0.4791 -0.7052 0.0147   0.4472 -0.7260 0.0051
S3 1.3642 0.2450 -0.0880   -1.3502 0.3076 -0.1054
H4 1.5753 0.4404 1.2324   -1.5770 0.4795 1.2156
H5 -1.5216 1.2981 -0.8907   1.5936 1.2506 -0.8307
H6 -2.6544 0.2280 -0.0351   2.6621 0.1104 0.0170
H7 -1.5724 1.2883 0.8948   1.6108 1.1945 0.9546
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8272 3.0619 3.4769 1.0868 1.0904 1.0873
S2 1.8272 2.0763 2.6487 2.4331 2.3676 2.4380
S3 3.0619 2.0763 1.3514 3.1751 4.0190 3.2677
H4 3.4769 2.6487 1.3514 3.8516 4.4207 3.2773
H5 1.0868 2.4331 3.1751 3.8516 1.7777 1.7862
H6 1.0904 2.3676 4.0190 4.4207 1.7777 1.7776
H7 1.0873 2.4380 3.2677 3.2773 1.7862 1.7776
Maximum atom distance is 4.4207Å 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 103.142
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.645 S2 C1 H6 105.691
S2 C1 H7 110.987 S2 S3 H4 99.006
H5 C1 H6 109.476 H5 C1 H7 110.495
H6 C1 H7 109.424

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