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Geometry for CH3SCH3+ (dimethyl sulfide cation) 1A1 C2V

1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N

MP2/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6712   0.0000 0.6712 0.0000
C2 0.0000 1.3694 -0.5193   1.3694 -0.5193 0.0000
C3 0.0000 -1.3694 -0.5193   -1.3694 -0.5193 0.0000
H4 0.0000 2.3080 0.0562   2.3080 0.0562 0.0000
H5 0.0000 -2.3080 0.0562   -2.3080 0.0562 0.0000
H6 0.9006 1.3430 -1.1549   1.3430 -1.1549 0.9006
H7 -0.9006 1.3430 -1.1549   1.3430 -1.1549 -0.9006
H8 -0.9006 -1.3430 -1.1549   -1.3430 -1.1549 -0.9006
H9 0.9006 -1.3430 -1.1549   -1.3430 -1.1549 0.9006
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8145 1.8145 2.3885 2.3885 2.4392 2.4392 2.4392 2.4392
C2 1.8145 2.7387 1.1010 3.7221 1.1026 1.1026 2.9278 2.9278
C3 1.8145 2.7387 3.7221 1.1010 2.9278 2.9278 1.1026 1.1026
H4 2.3885 1.1010 3.7221 4.6160 1.7914 1.7914 3.9507 3.9507
H5 2.3885 3.7221 1.1010 4.6160 3.9507 3.9507 1.7914 1.7914
H6 2.4392 1.1026 2.9278 1.7914 3.9507 1.8012 3.2341 2.6861
H7 2.4392 1.1026 2.9278 1.7914 3.9507 1.8012 2.6861 3.2341
H8 2.4392 2.9278 1.1026 3.9507 1.7914 3.2341 2.6861 1.8012
H9 2.4392 2.9278 1.1026 3.9507 1.7914 2.6861 3.2341 1.8012
Maximum atom distance is 4.6160Å between atoms H4 and H5.
picture of dimethyl sulfide cation
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 S1 C3 97.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.483 S1 C2 H6 111.113
S1 C2 H7 111.113 S1 C3 H5 107.483
S1 C3 H8 111.113 S1 C3 H9 111.113
H4 C2 H6 108.765 H4 C2 H7 108.765
H5 C3 H8 108.765 H5 C3 H9 108.765
H6 C2 H7 109.524 H8 C3 H9 109.524

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