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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

PBEPBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6645 0.6821 -0.0052   1.6925 0.6079 0.0422
S2 -0.4752 -0.7045 0.0153   0.4436 -0.7250 0.0052
S3 1.3609 0.2453 -0.0890   -1.3470 0.3074 -0.1065
H4 1.5749 0.4468 1.2428   -1.5770 0.4840 1.2262
H5 -1.5162 1.3057 -0.8936   1.5883 1.2599 -0.8320
H6 -2.6598 0.2172 -0.0468   2.6671 0.1006 0.0059
H7 -1.5822 1.2847 0.9067   1.6195 1.1900 0.9680
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8269 3.0579 3.4795 1.0955 1.0993 1.0961
S2 1.8269 2.0699 2.6524 2.4394 2.3718 2.4448
S3 3.0579 2.0699 1.3638 3.1701 4.0210 3.2762
H4 3.4795 2.6524 1.3638 3.8545 4.4327 3.2837
H5 1.0955 2.4394 3.1701 3.8545 1.7916 1.8016
H6 1.0993 2.3718 4.0210 4.4327 1.7916 1.7917
H7 1.0961 2.4448 3.2762 3.2837 1.8016 1.7917
Maximum atom distance is 4.4327Å 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 103.213
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.669 S2 C1 H6 105.589
S2 C1 H7 111.045 S2 S3 H4 99.078
H5 C1 H6 109.426 H5 C1 H7 110.586
H6 C1 H7 109.392

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